4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile

C13H9BrClN3 — CID 114003619

IUPAC4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
SMILESCc1cc(Nc2ccc(C#N)cc2Cl)ncc1Br
InChIInChI=1S/C13H9BrClN3/c1-8-4-13(17-7-10(8)14)18-12-3-2-9(6-16)5-11(12)15/h2-5,7H,1H3,(H,17,18)
InChIKeyKEFPSORBPDYCDE-UHFFFAOYSA-N
MW322.59 g/mol
LogP4.42
Rot. Bonds2

About 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile

4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile (PubChem CID 114003619) has the molecular formula C13H9BrClN3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
PubChem CID114003619
Molecular FormulaC13H9BrClN3
Molecular Weight322.59 g/mol
Exact Mass320.97
IUPAC Name4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
SMILESCc1cc(Nc2ccc(C#N)cc2Cl)ncc1Br
InChIInChI=1S/C13H9BrClN3/c1-8-4-13(17-7-10(8)14)18-12-3-2-9(6-16)5-11(12)15/h2-5,7H,1H3,(H,17,18)
InChIKeyKEFPSORBPDYCDE-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

4-[(4-amino-5-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807041
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
4-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 107810649
5-bromo-N-(2-chloro-5-methylphenyl)-4-methylpyridin-2-amine
CID 107638028
5-bromo-N-(2-bromo-5-chlorophenyl)-4-methylpyridin-2-amine
CID 114870498
3-chloro-4-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107809621
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
5-bromo-N-(4-bromo-2-methylphenyl)-4-methylpyridin-2-amine
CID 114870136
3-chloro-4-[(2-chloropyrimidin-4-yl)amino]benzonitrile
CID 107809620
4-[(5-amino-6-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003341
5-bromo-N-(2-bromo-4-fluorophenyl)-4-methylpyridin-2-amine
CID 114870130
6-(4-bromo-2-methylanilino)pyridine-3-carbonitrile
CID 24697637

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile (CID 114003619) is 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile is Cc1cc(Nc2ccc(C#N)cc2Cl)ncc1Br.
What is the InChIKey of 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
The InChIKey is KEFPSORBPDYCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3/c1-8-4-13(17-7-10(8)14)18-12-3-2-9(6-16)5-11(12)15/h2-5,7H,1H3,(H,17,18).
What are the key properties of 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile?
4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile 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 4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 114003619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).