2-bromo-N-methyl-3-nitro-N-pentylbenzamide

C13H17BrN2O3 — CID 113367089

IUPAC2-bromo-N-methyl-3-nitro-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-4-5-9-15(2)13(17)10-7-6-8-11(12(10)14)16(18)19/h6-8H,3-5,9H2,1-2H3
InChIKeyNJZWHXNEMCFRMK-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.62
Rot. Bonds6

About 2-bromo-N-methyl-3-nitro-N-pentylbenzamide

2-bromo-N-methyl-3-nitro-N-pentylbenzamide (PubChem CID 113367089) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-N-methyl-3-nitro-N-pentylbenzamide.

Molecular Properties

Compound Name2-bromo-N-methyl-3-nitro-N-pentylbenzamide
PubChem CID113367089
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-bromo-N-methyl-3-nitro-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H17BrN2O3/c1-3-4-5-9-15(2)13(17)10-7-6-8-11(12(10)14)16(18)19/h6-8H,3-5,9H2,1-2H3
InChIKeyNJZWHXNEMCFRMK-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-bromo-N-methyl-3-nitro-N-pentylbenzamide 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

2-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-(ethylamino)-N-methyl-5-nitro-N-pentylbenzamide
CID 62167944
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 113367106
N-methyl-2-(methylamino)-N-pentylbenzamide
CID 61375902
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
CID 112794009
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-3-nitro-N-pentylbenzamide?
The IUPAC name of 2-bromo-N-methyl-3-nitro-N-pentylbenzamide (CID 113367089) is 2-bromo-N-methyl-3-nitro-N-pentylbenzamide.
What is the SMILES notation for 2-bromo-N-methyl-3-nitro-N-pentylbenzamide?
The canonical SMILES for 2-bromo-N-methyl-3-nitro-N-pentylbenzamide is CCCCCN(C)C(=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-N-methyl-3-nitro-N-pentylbenzamide?
The InChIKey is NJZWHXNEMCFRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-4-5-9-15(2)13(17)10-7-6-8-11(12(10)14)16(18)19/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 2-bromo-N-methyl-3-nitro-N-pentylbenzamide?
2-bromo-N-methyl-3-nitro-N-pentylbenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-3-nitro-N-pentylbenzamide is sourced from PubChem (CID 113367089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).