Q22830837

[object Object]
NameO-tolunitrile
WikidataQ22830837
Mol. formulaC8H7N
CAS registry number-
Mol. weight117.1482

Representations

Temporary LOTUS idLTS0164681
NameO-tolunitrile
Canonical SMILESCc1ccccc1C#N
2D SMILESCc1ccccc1C#N
IUPAC name2-methylbenzonitrile
InChIInChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
InChIKeyNWPNXBQSRGKSJB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Poaceae  Scolochloa  Scolochloa festucacea Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Poaceae  Festuca  Festuca arundinacea Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Poaceae  Festuca  Festuca rubra Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Glycyrrhiza  Glycyrrhiza glabra Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number16
Heavy atom number9
Bond count9
Number of carbons8
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 0.64
Alogp2.2
Alogp24.82
Apol 19.8476
Bpol 8.3124
EccentricConnectivityIndexDescriptor 67
FmfDescriptor 0.6667
Fsp3 0.125
FragmentComplexityDescriptor 184.01
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber86
Xlogp 2.182
ZagrebIndex 40
TopoPSA 23.79