4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide

C12H13BrN2O3 — CID 115968403

IUPAC4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
SMILESC=C(C)CN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O3/c1-8(2)7-14(3)12(16)9-4-5-10(13)11(6-9)15(17)18/h4-6H,1,7H2,2-3H3
InChIKeyORIWQYRGFNQPMV-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.01
Rot. Bonds4

About 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide

4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide (PubChem CID 115968403) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
PubChem CID115968403
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
SMILESC=C(C)CN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN2O3/c1-8(2)7-14(3)12(16)9-4-5-10(13)11(6-9)15(17)18/h4-6H,1,7H2,2-3H3
InChIKeyORIWQYRGFNQPMV-UHFFFAOYSA-N
XLogP3.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-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

2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103188589
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide (CID 115968403) is 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide is C=C(C)CN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
The InChIKey is ORIWQYRGFNQPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-8(2)7-14(3)12(16)9-4-5-10(13)11(6-9)15(17)18/h4-6H,1,7H2,2-3H3.
What are the key properties of 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide has a molecular weight of 313.15 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide is sourced from PubChem (CID 115968403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).