4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide

C17H13ClN4O3 — CID 30378175

IUPAC4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O3/c18-14-6-5-12(9-16(14)22(24)25)17(23)20-10-13-3-1-2-4-15(13)21-8-7-19-11-21/h1-9,11H,10H2,(H,20,23)
InChIKeySPDAAVRTRKBPKM-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide

4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide (PubChem CID 30378175) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
PubChem CID30378175
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
SMILESO=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O3/c18-14-6-5-12(9-16(14)22(24)25)17(23)20-10-13-3-1-2-4-15(13)21-8-7-19-11-21/h1-9,11H,10H2,(H,20,23)
InChIKeySPDAAVRTRKBPKM-UHFFFAOYSA-N
XLogP3.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.36
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'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39473460
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
CID 43908168
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
2-(4-chlorophenyl)-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 92680055
3,4-difluoro-N-[2-[(2-imidazol-1-ylphenyl)methylamino]-2-oxoethyl]benzamide
CID 136578908
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-imidazol-1-ylphenyl)methyl]benzamide
CID 92671763
N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 56551794
N-[(2-imidazol-1-ylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51092191
2-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 92672176

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide (CID 30378175) is 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide is O=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide?
The InChIKey is SPDAAVRTRKBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-14-6-5-12(9-16(14)22(24)25)17(23)20-10-13-3-1-2-4-15(13)21-8-7-19-11-21/h1-9,11H,10H2,(H,20,23).
What are the key properties of 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide?
4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide has a molecular weight of 356.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 30378175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).