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

C15H12BrClN2 — CID 104723789

IUPAC2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Nc2cc(Cl)c(C)cc2Br)c1
InChIInChI=1S/C15H12BrClN2/c1-9-3-4-11(8-18)14(5-9)19-15-7-13(17)10(2)6-12(15)16/h3-7,19H,1-2H3
InChIKeyMYXXZOCBSUDOLJ-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.33
Rot. Bonds2

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

2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile (PubChem CID 104723789) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
PubChem CID104723789
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Nc2cc(Cl)c(C)cc2Br)c1
InChIInChI=1S/C15H12BrClN2/c1-9-3-4-11(8-18)14(5-9)19-15-7-13(17)10(2)6-12(15)16/h3-7,19H,1-2H3
InChIKeyMYXXZOCBSUDOLJ-UHFFFAOYSA-N
XLogP5.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313
2-(2-bromo-4-fluoroanilino)-4-methylbenzonitrile
CID 63510593
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
4-chloro-2-(2,5-dichloro-4-methylanilino)benzonitrile
CID 104727196
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzoic acid
CID 104724463
2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
CID 107612099
4-methyl-2-(2-methylanilino)benzonitrile
CID 62302441
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
2-(3-chloro-2-fluoroanilino)-4-methylbenzonitrile
CID 63510091
4-chloro-N-(2-cyano-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 3667080

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile?
The IUPAC name of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile (CID 104723789) is 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile.
What is the SMILES notation for 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile?
The canonical SMILES for 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile is Cc1ccc(C#N)c(Nc2cc(Cl)c(C)cc2Br)c1.
What is the InChIKey of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile?
The InChIKey is MYXXZOCBSUDOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-9-3-4-11(8-18)14(5-9)19-15-7-13(17)10(2)6-12(15)16/h3-7,19H,1-2H3.
What are the key properties of 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile?
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile has a molecular weight of 335.63 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile is sourced from PubChem (CID 104723789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).