2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile

C13H9BrClN3 — CID 107056680

IUPAC2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile
SMILESCc1ccc(Nc2nccc(C#N)c2Cl)c(Br)c1
InChIInChI=1S/C13H9BrClN3/c1-8-2-3-11(10(14)6-8)18-13-12(15)9(7-16)4-5-17-13/h2-6H,1H3,(H,17,18)
InChIKeyGCLSVPOLIFDMLT-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.42
Rot. Bonds2

About 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile

2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile (PubChem CID 107056680) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile
PubChem CID107056680
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile
SMILESCc1ccc(Nc2nccc(C#N)c2Cl)c(Br)c1
InChIInChI=1S/C13H9BrClN3/c1-8-2-3-11(10(14)6-8)18-13-12(15)9(7-16)4-5-17-13/h2-6H,1H3,(H,17,18)
InChIKeyGCLSVPOLIFDMLT-UHFFFAOYSA-N
XLogP4.42
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(2-chloro-5-methylanilino)pyridine-4-carbonitrile
CID 107635144
3-chloro-2-(3-fluoro-5-methylanilino)pyridine-4-carbonitrile
CID 107057985
2-(2-bromo-4-methylanilino)pyridine-4-carbonitrile
CID 24706091
3-chloro-2-(2-chloroanilino)pyridine-4-carbonitrile
CID 107056789
3-chloro-4-[(3-chloro-4-cyano-2-pyridinyl)amino]benzoic acid
CID 107056434
3-chloro-2-(2,6-difluoro-3-methylanilino)pyridine-4-carbonitrile
CID 107058219
3-chloro-2-(4-fluoro-3-methylanilino)pyridine-4-carbonitrile
CID 107057585
3-chloro-2-(4-propan-2-ylanilino)pyridine-4-carbonitrile
CID 107056741
3-chloro-2-(propan-2-ylamino)pyridine-4-carbonitrile
CID 107056636
3-chloro-2-(4-iodoanilino)pyridine-4-carbonitrile
CID 107056883
2-N-(2-bromo-4-methylphenyl)-3-chloropyridine-2,5-diamine
CID 114046080
4-(2-bromo-4-methylanilino)quinoline-3-carbonitrile
CID 43668917

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile?
The IUPAC name of 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile (CID 107056680) is 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile is Cc1ccc(Nc2nccc(C#N)c2Cl)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile?
The InChIKey is GCLSVPOLIFDMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c1-8-2-3-11(10(14)6-8)18-13-12(15)9(7-16)4-5-17-13/h2-6H,1H3,(H,17,18).
What are the key properties of 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile?
2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile has a molecular weight of 322.59 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile is sourced from PubChem (CID 107056680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).