2-bromo-4-(2-chloro-5-methylanilino)benzonitrile

C14H10BrClN2 — CID 107635147

IUPAC2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
SMILESCc1ccc(Cl)c(Nc2ccc(C#N)c(Br)c2)c1
InChIInChI=1S/C14H10BrClN2/c1-9-2-5-13(16)14(6-9)18-11-4-3-10(8-17)12(15)7-11/h2-7,18H,1H3
InChIKeyKOSNYHHAVNWHJI-UHFFFAOYSA-N
MW321.61 g/mol
LogP5.03
Rot. Bonds2

About 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile

2-bromo-4-(2-chloro-5-methylanilino)benzonitrile (PubChem CID 107635147) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
PubChem CID107635147
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
SMILESCc1ccc(Cl)c(Nc2ccc(C#N)c(Br)c2)c1
InChIInChI=1S/C14H10BrClN2/c1-9-2-5-13(16)14(6-9)18-11-4-3-10(8-17)12(15)7-11/h2-7,18H,1H3
InChIKeyKOSNYHHAVNWHJI-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

4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
CID 62302270
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
CID 107933980
2-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 55195753
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
2-(3-chloroanilino)-4-methylbenzonitrile
CID 55194414
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
4-(2,5-dimethylanilino)-2-fluorobenzonitrile
CID 115367051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile?
The IUPAC name of 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile (CID 107635147) is 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile?
The canonical SMILES for 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile is Cc1ccc(Cl)c(Nc2ccc(C#N)c(Br)c2)c1.
What is the InChIKey of 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile?
The InChIKey is KOSNYHHAVNWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c1-9-2-5-13(16)14(6-9)18-11-4-3-10(8-17)12(15)7-11/h2-7,18H,1H3.
What are the key properties of 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile?
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile 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 2-bromo-4-(2-chloro-5-methylanilino)benzonitrile is sourced from PubChem (CID 107635147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).