5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide

C15H12BrN3O — CID 107802401

IUPAC5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cc(N)ccc2Br)c1C#N
InChIInChI=1S/C15H12BrN3O/c1-9-3-2-4-14(12(9)8-17)19-15(20)11-7-10(18)5-6-13(11)16/h2-7H,18H2,1H3,(H,19,20)
InChIKeyLBOBMNDZHPMTAQ-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.46
Rot. Bonds2

About 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide

5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide (PubChem CID 107802401) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
PubChem CID107802401
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cc(N)ccc2Br)c1C#N
InChIInChI=1S/C15H12BrN3O/c1-9-3-2-4-14(12(9)8-17)19-15(20)11-7-10(18)5-6-13(11)16/h2-7H,18H2,1H3,(H,19,20)
InChIKeyLBOBMNDZHPMTAQ-UHFFFAOYSA-N
XLogP3.46
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(2-cyano-3-methylphenyl)-5-iodobenzamide
CID 106547457
2,4-dibromo-N-(2-cyano-3-methylphenyl)benzamide
CID 103886633
2-bromo-N-(2-cyano-3-methylphenyl)-3-fluorobenzamide
CID 107799208
3-amino-N-(2-cyano-3-methylphenyl)-2-hydroxybenzamide
CID 107802431
5-amino-2-bromo-N-(2-bromo-4-cyanophenyl)benzamide
CID 115297136
N-(2-cyano-3-methylphenyl)-3-hydroxy-2-methylbenzamide
CID 107799224
2-bromo-N-(2-cyano-3-fluorophenyl)-5-sulfanylbenzamide
CID 107023196
5-amino-2-bromo-N-(2-methyl-3-nitrophenyl)benzamide
CID 115297130
5-bromo-N-(2-cyano-3-methylphenyl)-2-(methylamino)pyridine-3-carboxamide
CID 107801323
5-amino-2-bromo-N-(3-hydroxy-2,4-dimethylphenyl)benzamide
CID 115297143
N-(5-amino-2-methylphenyl)-2-bromo-5-methylbenzamide
CID 81110048
N-(4-amino-2-cyanophenyl)-2,5-dibromobenzamide
CID 114367683

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide?
The IUPAC name of 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide (CID 107802401) is 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide?
The canonical SMILES for 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2cc(N)ccc2Br)c1C#N.
What is the InChIKey of 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide?
The InChIKey is LBOBMNDZHPMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-9-3-2-4-14(12(9)8-17)19-15(20)11-7-10(18)5-6-13(11)16/h2-7H,18H2,1H3,(H,19,20).
What are the key properties of 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide?
5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide has a molecular weight of 330.19 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2-cyano-3-methylphenyl)benzamide is sourced from PubChem (CID 107802401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).