[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea

C11H8ClN3O2 — CID 86044525

IUPAC[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea
SMILESN#CC(=CNC(N)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O2/c12-9-3-1-7(2-4-9)10(16)8(5-13)6-15-11(14)17/h1-4,6H,(H3,14,15,17)
InChIKeyPPZQVYNQORKCGH-UHFFFAOYSA-N
MW249.66 g/mol
LogP1.60
Rot. Bonds3

About [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea

[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea (PubChem CID 86044525) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea
PubChem CID86044525
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea
SMILESN#CC(=CNC(N)=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClN3O2/c12-9-3-1-7(2-4-9)10(16)8(5-13)6-15-11(14)17/h1-4,6H,(H3,14,15,17)
InChIKeyPPZQVYNQORKCGH-UHFFFAOYSA-N
XLogP1.60
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea?
The IUPAC name of [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea (CID 86044525) is [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea.
What is the SMILES notation for [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea?
The canonical SMILES for [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea is N#CC(=CNC(N)=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea?
The InChIKey is PPZQVYNQORKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-9-3-1-7(2-4-9)10(16)8(5-13)6-15-11(14)17/h1-4,6H,(H3,14,15,17).
What are the key properties of [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea?
[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea has a molecular weight of 249.66 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 86044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).