4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide

C12H11ClN4O3 — CID 64519190

IUPAC4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-16(7-11-14-4-5-15-11)12(18)8-2-3-9(13)10(6-8)17(19)20/h2-6H,7H2,1H3,(H,14,15)
InChIKeyHHESYOMGZNUHHF-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.24
Rot. Bonds4

About 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide

4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide (PubChem CID 64519190) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
PubChem CID64519190
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-16(7-11-14-4-5-15-11)12(18)8-2-3-9(13)10(6-8)17(19)20/h2-6H,7H2,1H3,(H,14,15)
InChIKeyHHESYOMGZNUHHF-UHFFFAOYSA-N
XLogP2.24
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-iodo-N-methylbenzamide
CID 103736159
4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-carboxamide
CID 63929110
3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64516965
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
N-(1H-imidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999017
4-chloro-N-methyl-N-(3-methylsulfanylpropyl)-3-nitrobenzamide
CID 114217633
3-(dimethylamino)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 63928901

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide (CID 64519190) is 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide is CN(Cc1ncc[nH]1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide?
The InChIKey is HHESYOMGZNUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-16(7-11-14-4-5-15-11)12(18)8-2-3-9(13)10(6-8)17(19)20/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide?
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 64519190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).