5-nitro-3-phenyl-1H-benzimidazol-2-one

C13H9N3O3 — CID 3061757

IUPAC5-nitro-3-phenyl-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2n1-c1ccccc1
InChIInChI=1S/C13H9N3O3/c17-13-14-11-7-6-10(16(18)19)8-12(11)15(13)9-4-2-1-3-5-9/h1-8H,(H,14,17)
InChIKeyCLYHNMXDHCAOGG-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.23
Rot. Bonds2

About 5-nitro-3-phenyl-1H-benzimidazol-2-one

5-nitro-3-phenyl-1H-benzimidazol-2-one (PubChem CID 3061757) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-nitro-3-phenyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-nitro-3-phenyl-1H-benzimidazol-2-one
PubChem CID3061757
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name5-nitro-3-phenyl-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])cc2n1-c1ccccc1
InChIInChI=1S/C13H9N3O3/c17-13-14-11-7-6-10(16(18)19)8-12(11)15(13)9-4-2-1-3-5-9/h1-8H,(H,14,17)
InChIKeyCLYHNMXDHCAOGG-UHFFFAOYSA-N
XLogP2.23
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenyl-1H-benzimidazol-2-one?
The IUPAC name of 5-nitro-3-phenyl-1H-benzimidazol-2-one (CID 3061757) is 5-nitro-3-phenyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-nitro-3-phenyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-nitro-3-phenyl-1H-benzimidazol-2-one is O=c1[nH]c2ccc([N+](=O)[O-])cc2n1-c1ccccc1.
What is the InChIKey of 5-nitro-3-phenyl-1H-benzimidazol-2-one?
The InChIKey is CLYHNMXDHCAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c17-13-14-11-7-6-10(16(18)19)8-12(11)15(13)9-4-2-1-3-5-9/h1-8H,(H,14,17).
What are the key properties of 5-nitro-3-phenyl-1H-benzimidazol-2-one?
5-nitro-3-phenyl-1H-benzimidazol-2-one has a molecular weight of 255.23 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-1H-benzimidazol-2-one is sourced from PubChem (CID 3061757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).