1-(4-chloro-2-nitrophenyl)-3-phenylurea

C13H10ClN3O3 — CID 598987

IUPAC1-(4-chloro-2-nitrophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3/c14-9-6-7-11(12(8-9)17(19)20)16-13(18)15-10-4-2-1-3-5-10/h1-8H,(H2,15,16,18)
InChIKeyYGDJRSABKQRHHV-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)-3-phenylurea

1-(4-chloro-2-nitrophenyl)-3-phenylurea (PubChem CID 598987) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-3-phenylurea
PubChem CID598987
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name1-(4-chloro-2-nitrophenyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3/c14-9-6-7-11(12(8-9)17(19)20)16-13(18)15-10-4-2-1-3-5-10/h1-8H,(H2,15,16,18)
InChIKeyYGDJRSABKQRHHV-UHFFFAOYSA-N
XLogP3.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.89
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 1-(4-chloro-2-nitrophenyl)-3-phenylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-phenylurea?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-phenylurea (CID 598987) is 1-(4-chloro-2-nitrophenyl)-3-phenylurea.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-3-phenylurea?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-3-phenylurea?
The InChIKey is YGDJRSABKQRHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-9-6-7-11(12(8-9)17(19)20)16-13(18)15-10-4-2-1-3-5-10/h1-8H,(H2,15,16,18).
What are the key properties of 1-(4-chloro-2-nitrophenyl)-3-phenylurea?
1-(4-chloro-2-nitrophenyl)-3-phenylurea has a molecular weight of 291.69 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-3-phenylurea is sourced from PubChem (CID 598987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).