4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile

C14H10BrClN2 — CID 107583655

IUPAC4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
SMILESCc1cc(Br)cc(Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H10BrClN2/c1-9-4-11(15)6-13(5-9)18-12-3-2-10(8-17)14(16)7-12/h2-7,18H,1H3
InChIKeyHMNYJHLYUAQTCS-UHFFFAOYSA-N
MW321.61 g/mol
LogP5.03
Rot. Bonds2

About 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile

4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile (PubChem CID 107583655) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
PubChem CID107583655
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
SMILESCc1cc(Br)cc(Nc2ccc(C#N)c(Cl)c2)c1
InChIInChI=1S/C14H10BrClN2/c1-9-4-11(15)6-13(5-9)18-12-3-2-10(8-17)14(16)7-12/h2-7,18H,1H3
InChIKeyHMNYJHLYUAQTCS-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-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
CID 82867818
4-(4-bromo-2-chloroanilino)-2-chlorobenzonitrile
CID 63510934
2-chloro-4-(2,4-dimethylanilino)benzonitrile
CID 55194599
2-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 55195753
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
CID 107790842
4-(2-bromo-5-chloroanilino)-2-chlorobenzonitrile
CID 81271577
2-chloro-4-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43348060
4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
CID 43348025
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile?
The IUPAC name of 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile (CID 107583655) is 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile?
The canonical SMILES for 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile is Cc1cc(Br)cc(Nc2ccc(C#N)c(Cl)c2)c1.
What is the InChIKey of 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile?
The InChIKey is HMNYJHLYUAQTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c1-9-4-11(15)6-13(5-9)18-12-3-2-10(8-17)14(16)7-12/h2-7,18H,1H3.
What are the key properties of 4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile?
4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile 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-(3-bromo-5-methylanilino)-2-chlorobenzonitrile is sourced from PubChem (CID 107583655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).