5-nitro-1,3-dihydrobenzimidazol-2-one

C7H5N3O3 — CID 3725611

IUPAC5-nitro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
InChIKeyDLJZIPVEVJOKHB-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.76
Rot. Bonds1

About 5-nitro-1,3-dihydrobenzimidazol-2-one

5-nitro-1,3-dihydrobenzimidazol-2-one (PubChem CID 3725611) has the molecular formula C7H5N3O3 and a molecular weight of 179.14 g/mol. Its IUPAC name is 5-nitro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-nitro-1,3-dihydrobenzimidazol-2-one
PubChem CID3725611
Molecular FormulaC7H5N3O3
Molecular Weight179.14 g/mol
Exact Mass179.03
IUPAC Name5-nitro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
InChIKeyDLJZIPVEVJOKHB-UHFFFAOYSA-N
XLogP0.76
TPSA91.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitro-1,3-dihydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxy benzimidazole
CID 11985
2-Mercapto-5-nitrobenzimidazole
CID 3717598
5-Amino-2-hydroxybenzimidazole
CID 66765
5-amino-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 779710
5-nitro-1-phenyl-1H-1,3-benzodiazole-2-thiol
CID 3863654
2-(2,3,3-Trichloro-1-nitro-allylidene)-2,3-dihydro-1H-benzoimidazole
CID 3106764
1,3-diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 703851
(4-Nitrophenyl)urea
CID 313520
Spiro[2H-benzimidazole-2,1'-cyclohexane], 5-nitro-, 1,3-dioxide
CID 379403
1,3-Dihydro-1-hydroxy-2H-benzimidazol-2-one
CID 12205754
2,2,2-Trifluoro-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetamide
CID 590731
1,3-Diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-nitro-1,3-dihydrobenzimidazol-2-one (CID 3725611) is 5-nitro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-nitro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-nitro-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 5-nitro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DLJZIPVEVJOKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11).
What are the key properties of 5-nitro-1,3-dihydrobenzimidazol-2-one?
5-nitro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 179.14 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 3725611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).