4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide

C16H12ClN5O3 — CID 38772476

IUPAC4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3/c17-12-2-3-13(14(7-12)22(24)25)16(23)20-9-11-1-4-15(19-8-11)21-6-5-18-10-21/h1-8,10H,9H2,(H,20,23)
InChIKeyNLMRJLLWEFDVSR-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.76
Rot. Bonds5

About 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide

4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide (PubChem CID 38772476) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide
PubChem CID38772476
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN5O3/c17-12-2-3-13(14(7-12)22(24)25)16(23)20-9-11-1-4-15(19-8-11)21-6-5-18-10-21/h1-8,10H,9H2,(H,20,23)
InChIKeyNLMRJLLWEFDVSR-UHFFFAOYSA-N
XLogP2.76
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-imidazol-1-yl-3-nitro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55585813
2-(4-chlorophenyl)-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 38772567
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide
CID 164823089
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55608792
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-2-nitrobenzamide
CID 25316318
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
4-chloro-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-nitrobenzamide
CID 38122888
N-[(4-chlorophenyl)methyl]-2-imidazol-1-ylquinoline-4-carboxamide
CID 175093901
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
4-chloro-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-nitrobenzamide
CID 60515982
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylethyl)urea
CID 36507075

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide (CID 38772476) is 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide is O=C(NCc1ccc(-n2ccnc2)nc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
The InChIKey is NLMRJLLWEFDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-12-2-3-13(14(7-12)22(24)25)16(23)20-9-11-1-4-15(19-8-11)21-6-5-18-10-21/h1-8,10H,9H2,(H,20,23).
What are the key properties of 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide?
4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide has a molecular weight of 357.76 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 38772476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).