4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide

C12H15BrN2O4 — CID 81058314

IUPAC4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
SMILESCCOCCN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O4/c1-3-19-7-6-14(2)12(16)9-4-5-10(13)11(8-9)15(17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyCODFUDRNSSGUNV-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.47
Rot. Bonds6

About 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide

4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide (PubChem CID 81058314) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
PubChem CID81058314
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
SMILESCCOCCN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O4/c1-3-19-7-6-14(2)12(16)9-4-5-10(13)11(8-9)15(17)18/h4-5,8H,3,6-7H2,1-2H3
InChIKeyCODFUDRNSSGUNV-UHFFFAOYSA-N
XLogP2.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-ethoxyethyl)-N-methyl-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

N-(2-ethoxyethyl)-3-(ethylamino)-N-methyl-4-nitrobenzamide
CID 81062921
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
CID 81059626
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
3,5-dibromo-N-(2-ethoxyethyl)-N-methylbenzamide
CID 103909435
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
4-bromo-N-ethyl-N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 60741118
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide (CID 81058314) is 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide is CCOCCN(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is CODFUDRNSSGUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-3-19-7-6-14(2)12(16)9-4-5-10(13)11(8-9)15(17)18/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide?
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 331.17 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 81058314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).