4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile

C14H10BrClN2 — CID 81282579

IUPAC4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
SMILESCc1cc(Nc2cc(Br)ccc2Cl)ccc1C#N
InChIInChI=1S/C14H10BrClN2/c1-9-6-12(4-2-10(9)8-17)18-14-7-11(15)3-5-13(14)16/h2-7,18H,1H3
InChIKeyXQWMFJWTFOXFQT-UHFFFAOYSA-N
MW321.61 g/mol
LogP5.03
Rot. Bonds2

About 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile

4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile (PubChem CID 81282579) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
PubChem CID81282579
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
SMILESCc1cc(Nc2cc(Br)ccc2Cl)ccc1C#N
InChIInChI=1S/C14H10BrClN2/c1-9-6-12(4-2-10(9)8-17)18-14-7-11(15)3-5-13(14)16/h2-7,18H,1H3
InChIKeyXQWMFJWTFOXFQT-UHFFFAOYSA-N
XLogP5.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
CID 81281831
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
4-(4-chloroanilino)-2-methylbenzonitrile
CID 81277228
4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile
CID 114901264
4-(4-bromo-2-chloroanilino)-2-fluorobenzonitrile
CID 113295531
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
2-(3-amino-5-methylanilino)-4-bromobenzonitrile
CID 107797158
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile?
The IUPAC name of 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile (CID 81282579) is 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile?
The canonical SMILES for 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile is Cc1cc(Nc2cc(Br)ccc2Cl)ccc1C#N.
What is the InChIKey of 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile?
The InChIKey is XQWMFJWTFOXFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c1-9-6-12(4-2-10(9)8-17)18-14-7-11(15)3-5-13(14)16/h2-7,18H,1H3.
What are the key properties of 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile?
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile has a molecular weight of 321.61 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile is sourced from PubChem (CID 81282579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).