3-[(3-bromo-4-pyridinyl)amino]benzonitrile

C12H8BrN3 — CID 104777953

IUPAC3-[(3-bromo-4-pyridinyl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccncc2Br)c1
InChIInChI=1S/C12H8BrN3/c13-11-8-15-5-4-12(11)16-10-3-1-2-9(6-10)7-14/h1-6,8H,(H,15,16)
InChIKeyXPVPJDATQCFGOR-UHFFFAOYSA-N
MW274.12 g/mol
LogP3.46
Rot. Bonds2

About 3-[(3-bromo-4-pyridinyl)amino]benzonitrile

3-[(3-bromo-4-pyridinyl)amino]benzonitrile (PubChem CID 104777953) has the molecular formula C12H8BrN3 and a molecular weight of 274.12 g/mol. Its IUPAC name is 3-[(3-bromo-4-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-pyridinyl)amino]benzonitrile
PubChem CID104777953
Molecular FormulaC12H8BrN3
Molecular Weight274.12 g/mol
Exact Mass272.99
IUPAC Name3-[(3-bromo-4-pyridinyl)amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccncc2Br)c1
InChIInChI=1S/C12H8BrN3/c13-11-8-15-5-4-12(11)16-10-3-1-2-9(6-10)7-14/h1-6,8H,(H,15,16)
InChIKeyXPVPJDATQCFGOR-UHFFFAOYSA-N
XLogP3.46
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-phenylpyridin-4-amine
CID 10634327
3-bromo-4-(3-ethynylanilino)benzonitrile
CID 82797861
4-[(3-bromo-4-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104778505
3-bromo-N-[3-(methoxymethyl)phenyl]pyridin-4-amine
CID 104778246
3-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 71051336
3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
3-[(5-bromo-2-pyridinyl)amino]benzonitrile
CID 61375083
3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 102817277
3-bromo-N-(3,5-dichlorophenyl)pyridin-4-amine
CID 104777922
3-bromo-N-(3,5-difluorophenyl)pyridin-4-amine
CID 104777967
3-bromo-N-(5-methyl-3-pyridinyl)pyridin-4-amine
CID 107586507
3-bromo-N-(3-chloro-4-fluorophenyl)pyridin-4-amine
CID 104776772

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-pyridinyl)amino]benzonitrile?
The IUPAC name of 3-[(3-bromo-4-pyridinyl)amino]benzonitrile (CID 104777953) is 3-[(3-bromo-4-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 3-[(3-bromo-4-pyridinyl)amino]benzonitrile?
The canonical SMILES for 3-[(3-bromo-4-pyridinyl)amino]benzonitrile is N#Cc1cccc(Nc2ccncc2Br)c1.
What is the InChIKey of 3-[(3-bromo-4-pyridinyl)amino]benzonitrile?
The InChIKey is XPVPJDATQCFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3/c13-11-8-15-5-4-12(11)16-10-3-1-2-9(6-10)7-14/h1-6,8H,(H,15,16).
What are the key properties of 3-[(3-bromo-4-pyridinyl)amino]benzonitrile?
3-[(3-bromo-4-pyridinyl)amino]benzonitrile has a molecular weight of 274.12 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 104777953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).