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

C12H10ClN3O2 — CID 86044526

IUPAC1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea
SMILESCNC(=O)NC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O2/c1-15-12(18)16-7-9(6-14)11(17)8-2-4-10(13)5-3-8/h2-5,7H,1H3,(H2,15,16,18)
InChIKeyHMGMETMEFWAFDS-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.86
Rot. Bonds3

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

1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea (PubChem CID 86044526) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea
PubChem CID86044526
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea
SMILESCNC(=O)NC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O2/c1-15-12(18)16-7-9(6-14)11(17)8-2-4-10(13)5-3-8/h2-5,7H,1H3,(H2,15,16,18)
InChIKeyHMGMETMEFWAFDS-UHFFFAOYSA-N
XLogP1.86
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.86
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 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea?
The IUPAC name of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea (CID 86044526) is 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea is CNC(=O)NC=C(C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea?
The InChIKey is HMGMETMEFWAFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c1-15-12(18)16-7-9(6-14)11(17)8-2-4-10(13)5-3-8/h2-5,7H,1H3,(H2,15,16,18).
What are the key properties of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea?
1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea has a molecular weight of 263.68 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-methylurea is sourced from PubChem (CID 86044526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).