2-bromo-N-(2-cyano-4-nitrophenyl)benzamide

C14H8BrN3O3 — CID 60704050

IUPAC2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1Br
InChIInChI=1S/C14H8BrN3O3/c15-12-4-2-1-3-11(12)14(19)17-13-6-5-10(18(20)21)7-9(13)8-16/h1-7H,(H,17,19)
InChIKeyFAIQRWLSVZHXQG-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.48
Rot. Bonds3

About 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide

2-bromo-N-(2-cyano-4-nitrophenyl)benzamide (PubChem CID 60704050) has the molecular formula C14H8BrN3O3 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
PubChem CID60704050
Molecular FormulaC14H8BrN3O3
Molecular Weight346.14 g/mol
Exact Mass344.97
IUPAC Name2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1Br
InChIInChI=1S/C14H8BrN3O3/c15-12-4-2-1-3-11(12)14(19)17-13-6-5-10(18(20)21)7-9(13)8-16/h1-7H,(H,17,19)
InChIKeyFAIQRWLSVZHXQG-UHFFFAOYSA-N
XLogP3.48
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-cyano-4-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19507747
N-(2-cyanophenyl)-2-fluoro-5-nitrobenzamide
CID 43377431
N-(2-cyanophenyl)-2-iodo-5-nitrobenzamide
CID 43377432
N-(2-bromophenyl)-2,4-dinitrobenzamide
CID 4244481
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442
N-(2-cyano-4-nitrophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280913
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41104509
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
2-bromo-N-(2-bromo-4-chlorophenyl)-5-nitrobenzamide
CID 81027167
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide?
The IUPAC name of 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide (CID 60704050) is 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide.
What is the SMILES notation for 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide?
The canonical SMILES for 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide?
The InChIKey is FAIQRWLSVZHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O3/c15-12-4-2-1-3-11(12)14(19)17-13-6-5-10(18(20)21)7-9(13)8-16/h1-7H,(H,17,19).
What are the key properties of 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide?
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide has a molecular weight of 346.14 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyano-4-nitrophenyl)benzamide is sourced from PubChem (CID 60704050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).