1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea

C14H11N5O4 — CID 5194722

IUPAC1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H11N5O4/c20-13(15-8-1-4-10(5-2-8)19(22)23)16-9-3-6-11-12(7-9)18-14(21)17-11/h1-7H,(H2,15,16,20)(H2,17,18,21)
InChIKeyFHCZUYXASXFRJR-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.41
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea

1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea (PubChem CID 5194722) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
PubChem CID5194722
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H11N5O4/c20-13(15-8-1-4-10(5-2-8)19(22)23)16-9-3-6-11-12(7-9)18-14(21)17-11/h1-7H,(H2,15,16,20)(H2,17,18,21)
InChIKeyFHCZUYXASXFRJR-UHFFFAOYSA-N
XLogP2.41
TPSA132.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.41
H-Bond Donors ≤ 54
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 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea (CID 5194722) is 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
The InChIKey is FHCZUYXASXFRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c20-13(15-8-1-4-10(5-2-8)19(22)23)16-9-3-6-11-12(7-9)18-14(21)17-11/h1-7H,(H2,15,16,20)(H2,17,18,21).
What are the key properties of 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea?
1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea has a molecular weight of 313.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea is sourced from PubChem (CID 5194722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).