2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone

C15H11N3O3 — CID 3749366

IUPAC2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3/c19-14(10-5-7-11(8-6-10)18(20)21)9-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)
InChIKeyJEJGEGYUJTXFRK-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.90
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone

2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 3749366) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
PubChem CID3749366
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
SMILESO=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3/c19-14(10-5-7-11(8-6-10)18(20)21)9-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)
InChIKeyJEJGEGYUJTXFRK-UHFFFAOYSA-N
XLogP2.90
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.90
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

2-(1H-benzimidazol-2-yl)acetate
CID 6955878
1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
CID 130467582
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
N'-(1H-benzimidazol-2-yl)-4-nitrobenzohydrazide
CID 66552728
2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde
CID 135086486
N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
CID 5083022
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one
CID 7068860
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 78913198
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone (CID 3749366) is 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone is O=C(Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is JEJGEGYUJTXFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-14(10-5-7-11(8-6-10)18(20)21)9-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone?
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 281.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3749366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).