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

C14H12ClN3O2 — CID 86044533

IUPAC1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O2/c1-2-7-17-14(20)18-9-11(8-16)13(19)10-3-5-12(15)6-4-10/h2-6,9H,1,7H2,(H2,17,18,20)
InChIKeyZRFUWFZHLMUQFW-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.42
Rot. Bonds5

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

1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea (PubChem CID 86044533) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea
PubChem CID86044533
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC=C(C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O2/c1-2-7-17-14(20)18-9-11(8-16)13(19)10-3-5-12(15)6-4-10/h2-6,9H,1,7H2,(H2,17,18,20)
InChIKeyZRFUWFZHLMUQFW-UHFFFAOYSA-N
XLogP2.42
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-cyano-3-(4-methylphenyl)-3-oxoprop-1-enyl]-3-ethylurea
CID 86044549
1-[3-(4-bromophenyl)-2-cyano-3-oxoprop-1-enyl]-3-ethylurea
CID 86044541
1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea
CID 15365155
(Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-N-prop-2-enylbut-3-enamide
CID 10423007
(Z)-3-(4-chloroanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861140
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzoic acid
CID 108823334
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-prop-2-enylprop-2-enamide
CID 51117477
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861367
1-(4-chlorobenzoyl)-1-(prop-2-enylamino)urea
CID 141195800
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea?
The IUPAC name of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea (CID 86044533) is 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea is C=CCNC(=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-prop-2-enylurea?
The InChIKey is ZRFUWFZHLMUQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-2-7-17-14(20)18-9-11(8-16)13(19)10-3-5-12(15)6-4-10/h2-6,9H,1,7H2,(H2,17,18,20).
What are the key properties of 1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea?
1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea has a molecular weight of 289.72 g/mol, XLogP of 2.42, 5 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-prop-2-enylurea is sourced from PubChem (CID 86044533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).