N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide

C12H12N4O3 — CID 56784450

IUPACN-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
SMILESCNC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H12N4O3/c1-13-12(17)10-4-2-9(3-5-10)6-15-7-11(14-8-15)16(18)19/h2-5,7-8H,6H2,1H3,(H,13,17)
InChIKeyDQUGARHGKIJENV-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.20
Rot. Bonds4

About N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide

N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide (PubChem CID 56784450) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
PubChem CID56784450
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
SMILESCNC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H12N4O3/c1-13-12(17)10-4-2-9(3-5-10)6-15-7-11(14-8-15)16(18)19/h2-5,7-8H,6H2,1H3,(H,13,17)
InChIKeyDQUGARHGKIJENV-UHFFFAOYSA-N
XLogP1.20
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide 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-[(4-nitroimidazol-1-yl)methyl]benzohydrazide
CID 63578461
2-chloro-5-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 24696081
methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 59103037
[5-[(4-nitroimidazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 62246722
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087
4-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464555
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile
CID 62024277
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide (CID 56784450) is N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide is CNC(=O)c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide?
The InChIKey is DQUGARHGKIJENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-13-12(17)10-4-2-9(3-5-10)6-15-7-11(14-8-15)16(18)19/h2-5,7-8H,6H2,1H3,(H,13,17).
What are the key properties of N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide?
N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide has a molecular weight of 260.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 56784450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).