1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea

C17H12ClN3O2 — CID 15365155

IUPAC1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea
SMILESN#C/C(=C\NC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H12ClN3O2/c18-14-8-4-5-9-15(14)21-17(23)20-11-13(10-19)16(22)12-6-2-1-3-7-12/h1-9,11H,(H2,20,21,23)/b13-11+
InChIKeySZFITQAILAGVTE-ACCUITESSA-N
MW325.76 g/mol
LogP3.75
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea

1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea (PubChem CID 15365155) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea
PubChem CID15365155
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea
SMILESN#C/C(=C\NC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H12ClN3O2/c18-14-8-4-5-9-15(14)21-17(23)20-11-13(10-19)16(22)12-6-2-1-3-7-12/h1-9,11H,(H2,20,21,23)/b13-11+
InChIKeySZFITQAILAGVTE-ACCUITESSA-N
XLogP3.75
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.75
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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Related Compounds

1-(2-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909779
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998
(Z)-N-(2-chlorophenyl)-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108824386
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(2S)-2-chloro-N-(2-chlorophenyl)-3-oxo-3-phenylpropanamide
CID 836187
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108824482

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea (CID 15365155) is 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea is N#C/C(=C\NC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea?
The InChIKey is SZFITQAILAGVTE-ACCUITESSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-14-8-4-5-9-15(14)21-17(23)20-11-13(10-19)16(22)12-6-2-1-3-7-12/h1-9,11H,(H2,20,21,23)/b13-11+.
What are the key properties of 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea?
1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea has a molecular weight of 325.76 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]urea is sourced from PubChem (CID 15365155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).