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

C14H10BrClN2 — CID 102817277

IUPAC3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
SMILESCc1cc(Br)c(Nc2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C14H10BrClN2/c1-9-5-12(15)14(7-13(9)16)18-11-4-2-3-10(6-11)8-17/h2-7,18H,1H3
InChIKeyXIGCWWYKUAIHAO-UHFFFAOYSA-N
MW321.61 g/mol
LogP5.03
Rot. Bonds2

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

3-(2-bromo-5-chloro-4-methylanilino)benzonitrile (PubChem CID 102817277) has the molecular formula C14H10BrClN2 and a molecular weight of 321.61 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
PubChem CID102817277
Molecular FormulaC14H10BrClN2
Molecular Weight321.61 g/mol
Exact Mass319.97
IUPAC Name3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
SMILESCc1cc(Br)c(Nc2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C14H10BrClN2/c1-9-5-12(15)14(7-13(9)16)18-11-4-2-3-10(6-11)8-17/h2-7,18H,1H3
InChIKeyXIGCWWYKUAIHAO-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

3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
4-(2-bromo-5-chloro-4-methylanilino)-3-chlorobenzonitrile
CID 104723763
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
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4-(2-bromo-5-chloro-4-methylanilino)pyridine-2-carbonitrile
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N-(2-bromo-5-chloro-4-methylphenyl)-3-cyanobenzamide
CID 104723758
2-(2-bromo-5-chloro-4-methylanilino)-6-fluorobenzonitrile
CID 104723792
2-(2-bromo-5-chloro-4-methylanilino)-6-methylpyridine-4-carbonitrile
CID 114766611
3-bromo-4-(3-ethynylanilino)benzonitrile
CID 82797861
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
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3-methyl-4-(3-methylanilino)benzonitrile
CID 54934182
3-(5-chloro-2-fluoroanilino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
The IUPAC name of 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile (CID 102817277) is 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile.
What is the SMILES notation for 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
The canonical SMILES for 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile is Cc1cc(Br)c(Nc2cccc(C#N)c2)cc1Cl.
What is the InChIKey of 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
The InChIKey is XIGCWWYKUAIHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2/c1-9-5-12(15)14(7-13(9)16)18-11-4-2-3-10(6-11)8-17/h2-7,18H,1H3.
What are the key properties of 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile?
3-(2-bromo-5-chloro-4-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 3-(2-bromo-5-chloro-4-methylanilino)benzonitrile is sourced from PubChem (CID 102817277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).