2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile

C13H9BrClN3 — CID 90041010

IUPAC2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(Nc1cncc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClN3/c14-10-5-12(8-17-7-10)18-13(6-16)9-1-3-11(15)4-2-9/h1-5,7-8,13,18H
InChIKeyUBUSSOMTYCDDAU-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.17
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile

2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile (PubChem CID 90041010) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
PubChem CID90041010
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(Nc1cncc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C13H9BrClN3/c14-10-5-12(8-17-7-10)18-13(6-16)9-1-3-11(15)4-2-9/h1-5,7-8,13,18H
InChIKeyUBUSSOMTYCDDAU-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-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetamide
CID 90041202
2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
CID 60987657
2-(5-bromo-3-pyridinyl)-2-(2-chloroanilino)acetonitrile
CID 113469407
4-[(4-chloroanilino)-cyanomethyl]benzonitrile
CID 54886592
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
CID 66480567
2-[(5-bromo-3-pyridinyl)amino]-1-(4-chlorophenyl)ethanol
CID 113234114
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
2-(4-chloroanilino)-2-(3,5-dichlorophenyl)acetonitrile
CID 54886328
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(4-chloroanilino)-2-(4-ethylphenyl)acetonitrile
CID 54886237
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
2-(3-bromoanilino)-2-pyridin-3-ylacetonitrile
CID 54887346

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile (CID 90041010) is 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile is N#CC(Nc1cncc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is UBUSSOMTYCDDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c14-10-5-12(8-17-7-10)18-13(6-16)9-1-3-11(15)4-2-9/h1-5,7-8,13,18H.
What are the key properties of 2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)acetonitrile?
2-[(5-bromo-3-pyridinyl)amino]-2-(4-chlorophenyl)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)amino]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 90041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).