2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile

C13H9BrClN3 — CID 113469407

IUPAC2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile
SMILESN#CC(Nc1ccccc1Cl)c1cncc(Br)c1
InChIInChI=1S/C13H9BrClN3/c14-10-5-9(7-17-8-10)13(6-16)18-12-4-2-1-3-11(12)15/h1-5,7-8,13,18H
InChIKeyNQMNGJUDHCTWCG-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.17
Rot. Bonds3

About 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile

2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile (PubChem CID 113469407) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile
PubChem CID113469407
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile
SMILESN#CC(Nc1ccccc1Cl)c1cncc(Br)c1
InChIInChI=1S/C13H9BrClN3/c14-10-5-9(7-17-8-10)13(6-16)18-12-4-2-1-3-11(12)15/h1-5,7-8,13,18H
InChIKeyNQMNGJUDHCTWCG-UHFFFAOYSA-N
XLogP4.17
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloroanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887260
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 90041010
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
CID 61004879
2-(2-chloroanilino)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 55246340
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-chloroanilino)acetonitrile
CID 102840176
2-(2-chloroanilino)-2-(2,6-difluorophenyl)acetonitrile
CID 54887309
2-(3,4-dichlorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887307
3-(5-bromo-3-pyridinyl)-2-(2-chlorophenyl)propanenitrile
CID 158100103
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
2-(2-bromoanilino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457122
2-(3-bromoanilino)-2-pyridin-3-ylacetonitrile
CID 54887346
2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 54887453

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile (CID 113469407) is 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile is N#CC(Nc1ccccc1Cl)c1cncc(Br)c1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile?
The InChIKey is NQMNGJUDHCTWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-10-5-9(7-17-8-10)13(6-16)18-12-4-2-1-3-11(12)15/h1-5,7-8,13,18H.
What are the key properties of 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile?
2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile has a molecular weight of 322.59 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile is sourced from PubChem (CID 113469407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).