3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile

C18H12BrN3 — CID 69192997

IUPAC3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile
SMILESN#Cc1cc(Br)cc(N(c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C18H12BrN3/c19-15-9-14(12-20)10-18(11-15)22(16-5-2-1-3-6-16)17-7-4-8-21-13-17/h1-11,13H
InChIKeyGSTODSCQORJFLL-UHFFFAOYSA-N
MW350.22 g/mol
LogP5.19
Rot. Bonds3

About 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile

3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile (PubChem CID 69192997) has the molecular formula C18H12BrN3 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile
PubChem CID69192997
Molecular FormulaC18H12BrN3
Molecular Weight350.22 g/mol
Exact Mass349.02
IUPAC Name3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile
SMILESN#Cc1cc(Br)cc(N(c2ccccc2)c2cccnc2)c1
InChIInChI=1S/C18H12BrN3/c19-15-9-14(12-20)10-18(11-15)22(16-5-2-1-3-6-16)17-7-4-8-21-13-17/h1-11,13H
InChIKeyGSTODSCQORJFLL-UHFFFAOYSA-N
XLogP5.19
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.22
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-5-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
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phenyl(pyridin-3-yl)cyanamide
CID 141092818
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4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile (CID 69192997) is 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile is N#Cc1cc(Br)cc(N(c2ccccc2)c2cccnc2)c1.
What is the InChIKey of 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile?
The InChIKey is GSTODSCQORJFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3/c19-15-9-14(12-20)10-18(11-15)22(16-5-2-1-3-6-16)17-7-4-8-21-13-17/h1-11,13H.
What are the key properties of 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile?
3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile has a molecular weight of 350.22 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(N-pyridin-3-ylanilino)benzonitrile is sourced from PubChem (CID 69192997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).