4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide

C10H8BrN3O3 — CID 60659323

IUPAC4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
SMILESN#CCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrN3O3/c11-8-3-2-7(6-9(8)14(16)17)10(15)13-5-1-4-12/h2-3,6H,1,5H2,(H,13,15)
InChIKeyDKPPYDFHWDNWGU-UHFFFAOYSA-N
MW298.10 g/mol
LogP2.00
Rot. Bonds4

About 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide

4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide (PubChem CID 60659323) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
PubChem CID60659323
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC Name4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
SMILESN#CCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrN3O3/c11-8-3-2-7(6-9(8)14(16)17)10(15)13-5-1-4-12/h2-3,6H,1,5H2,(H,13,15)
InChIKeyDKPPYDFHWDNWGU-UHFFFAOYSA-N
XLogP2.00
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 60730880
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
N-(2-cyanoethyl)-3-(4-nitrophenyl)benzamide
CID 11822549
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide (CID 60659323) is 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide is N#CCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide?
The InChIKey is DKPPYDFHWDNWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c11-8-3-2-7(6-9(8)14(16)17)10(15)13-5-1-4-12/h2-3,6H,1,5H2,(H,13,15).
What are the key properties of 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide?
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide has a molecular weight of 298.10 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide is sourced from PubChem (CID 60659323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).