1-(4-chlorophenyl)-3-(3-nitrophenyl)urea

C13H10ClN3O3 — CID 787983

IUPAC1-(4-chlorophenyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O3/c14-9-4-6-10(7-5-9)15-13(18)16-11-2-1-3-12(8-11)17(19)20/h1-8H,(H2,15,16,18)
InChIKeyXBCZXHOQARAWTL-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea

1-(4-chlorophenyl)-3-(3-nitrophenyl)urea (PubChem CID 787983) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-nitrophenyl)urea
PubChem CID787983
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name1-(4-chlorophenyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClN3O3/c14-9-4-6-10(7-5-9)15-13(18)16-11-2-1-3-12(8-11)17(19)20/h1-8H,(H2,15,16,18)
InChIKeyXBCZXHOQARAWTL-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea (CID 787983) is 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea?
The InChIKey is XBCZXHOQARAWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-9-4-6-10(7-5-9)15-13(18)16-11-2-1-3-12(8-11)17(19)20/h1-8H,(H2,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-(3-nitrophenyl)urea?
1-(4-chlorophenyl)-3-(3-nitrophenyl)urea 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-chlorophenyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 787983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).