4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

C13H13ClN4O3 — CID 60666102

IUPAC4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCN(Cc1nccn1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O3/c1-16-6-5-15-12(16)8-17(2)13(19)9-3-4-10(14)11(7-9)18(20)21/h3-7H,8H2,1-2H3
InChIKeyQMPHQSBYSIJKNW-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.25
Rot. Bonds4

About 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 60666102) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID60666102
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCN(Cc1nccn1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13ClN4O3/c1-16-6-5-15-12(16)8-17(2)13(19)9-3-4-10(14)11(7-9)18(20)21/h3-7H,8H2,1-2H3
InChIKeyQMPHQSBYSIJKNW-UHFFFAOYSA-N
XLogP2.25
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733520
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
5-amino-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 61116431
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1H-indole-5-carboxamide
CID 63718786
(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
3-amino-4-(dimethylamino)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 61115484
3-iodo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 47116905
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
5-chloro-N-methyl-6-(methylamino)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 63020903
4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82990561
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (CID 60666102) is 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is CN(Cc1nccn1C)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is QMPHQSBYSIJKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-16-6-5-15-12(16)8-17(2)13(19)9-3-4-10(14)11(7-9)18(20)21/h3-7H,8H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 308.73 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 60666102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).