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

C14H9BrCl2N2 — CID 104723763

IUPAC4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
SMILESCc1cc(Br)c(Nc2ccc(C#N)cc2Cl)cc1Cl
InChIInChI=1S/C14H9BrCl2N2/c1-8-4-10(15)14(6-11(8)16)19-13-3-2-9(7-18)5-12(13)17/h2-6,19H,1H3
InChIKeyCHUSYAFVWZCIHK-UHFFFAOYSA-N
MW356.05 g/mol
LogP5.68
Rot. Bonds2

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

4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile (PubChem CID 104723763) has the molecular formula C14H9BrCl2N2 and a molecular weight of 356.05 g/mol. Its IUPAC name is 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
PubChem CID104723763
Molecular FormulaC14H9BrCl2N2
Molecular Weight356.05 g/mol
Exact Mass353.93
IUPAC Name4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
SMILESCc1cc(Br)c(Nc2ccc(C#N)cc2Cl)cc1Cl
InChIInChI=1S/C14H9BrCl2N2/c1-8-4-10(15)14(6-11(8)16)19-13-3-2-9(7-18)5-12(13)17/h2-6,19H,1H3
InChIKeyCHUSYAFVWZCIHK-UHFFFAOYSA-N
XLogP5.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.05
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 102817277
5-amino-2-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 104722313
4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
CID 63510761
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
4-[(5-bromo-4-methyl-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 114003619
3-chloro-4-(2-chloro-3-methylanilino)benzonitrile
CID 114251227
2-(2-bromo-5-chloro-4-methylanilino)-6-methylpyridine-4-carbonitrile
CID 114766611
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
1-N-(2-bromo-5-chloro-4-methylphenyl)-2-iodobenzene-1,4-diamine
CID 113445347

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile (CID 104723763) is 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile is Cc1cc(Br)c(Nc2ccc(C#N)cc2Cl)cc1Cl.
What is the InChIKey of 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile?
The InChIKey is CHUSYAFVWZCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2/c1-8-4-10(15)14(6-11(8)16)19-13-3-2-9(7-18)5-12(13)17/h2-6,19H,1H3.
What are the key properties of 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile?
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile has a molecular weight of 356.05 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile is sourced from PubChem (CID 104723763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).