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

C14H11BrN2 — CID 114890405

IUPAC5-bromo-2-(4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C14H11BrN2/c1-10-2-5-13(6-3-10)17-14-7-4-12(15)8-11(14)9-16/h2-8,17H,1H3
InChIKeyZYBHFDOCDQGGMM-UHFFFAOYSA-N
MW287.16 g/mol
LogP4.37
Rot. Bonds2

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

5-bromo-2-(4-methylanilino)benzonitrile (PubChem CID 114890405) has the molecular formula C14H11BrN2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 5-bromo-2-(4-methylanilino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-methylanilino)benzonitrile
PubChem CID114890405
Molecular FormulaC14H11BrN2
Molecular Weight287.16 g/mol
Exact Mass286.01
IUPAC Name5-bromo-2-(4-methylanilino)benzonitrile
SMILESCc1ccc(Nc2ccc(Br)cc2C#N)cc1
InChIInChI=1S/C14H11BrN2/c1-10-2-5-13(6-3-10)17-14-7-4-12(15)8-11(14)9-16/h2-8,17H,1H3
InChIKeyZYBHFDOCDQGGMM-UHFFFAOYSA-N
XLogP4.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
2-(2,5-dibromoanilino)-5-methylbenzonitrile
CID 114016820
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(4-bromo-2-cyanoanilino)-4-methylbenzoic acid
CID 82704272
5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
CID 114890441
2-(4-ethylanilino)-5-methylbenzonitrile
CID 114016768
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
2-(3,4-dimethylanilino)-5-methylbenzonitrile
CID 107926959

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylanilino)benzonitrile?
The IUPAC name of 5-bromo-2-(4-methylanilino)benzonitrile (CID 114890405) is 5-bromo-2-(4-methylanilino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-methylanilino)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-methylanilino)benzonitrile is Cc1ccc(Nc2ccc(Br)cc2C#N)cc1.
What is the InChIKey of 5-bromo-2-(4-methylanilino)benzonitrile?
The InChIKey is ZYBHFDOCDQGGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2/c1-10-2-5-13(6-3-10)17-14-7-4-12(15)8-11(14)9-16/h2-8,17H,1H3.
What are the key properties of 5-bromo-2-(4-methylanilino)benzonitrile?
5-bromo-2-(4-methylanilino)benzonitrile has a molecular weight of 287.16 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylanilino)benzonitrile is sourced from PubChem (CID 114890405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).