N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide

C15H11ClN4O3 — CID 18105058

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN4O3/c16-9-5-6-10(13(7-9)20(22)23)15(21)17-8-14-18-11-3-1-2-4-12(11)19-14/h1-7H,8H2,(H,17,21)(H,18,19)
InChIKeyPPIFWYZVOSDSTQ-UHFFFAOYSA-N
MW330.73 g/mol
LogP3.05
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide

N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide (PubChem CID 18105058) has the molecular formula C15H11ClN4O3 and a molecular weight of 330.73 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
PubChem CID18105058
Molecular FormulaC15H11ClN4O3
Molecular Weight330.73 g/mol
Exact Mass330.05
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide
SMILESO=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN4O3/c16-9-5-6-10(13(7-9)20(22)23)15(21)17-8-14-18-11-3-1-2-4-12(11)19-14/h1-7H,8H2,(H,17,21)(H,18,19)
InChIKeyPPIFWYZVOSDSTQ-UHFFFAOYSA-N
XLogP3.05
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 53.05
H-Bond Donors ≤ 52
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-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 27161579
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4,5-difluorobenzamide
CID 78769893
N-(1H-benzimidazol-2-ylmethyl)-2-chloro-4-methylbenzamide
CID 106509697
4-chloro-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-nitrobenzamide
CID 18116687
N-(1H-benzimidazol-2-ylmethyl)-2-fluorobenzamide
CID 947655
N-(1H-benzimidazol-2-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 105055625
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 78913198
N-[1-(1H-benzimidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 17410884
N-(1H-benzimidazol-2-ylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 78769778
2,4-dichloro-N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)benzamide
CID 117074975
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
CID 111334974

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide (CID 18105058) is N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide is O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide?
The InChIKey is PPIFWYZVOSDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3/c16-9-5-6-10(13(7-9)20(22)23)15(21)17-8-14-18-11-3-1-2-4-12(11)19-14/h1-7H,8H2,(H,17,21)(H,18,19).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide?
N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide has a molecular weight of 330.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 18105058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).