3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile

C15H12ClN3O2 — CID 1486173

IUPAC3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile
SMILESCN(C)/C=C(\C=O)c1onc(-c2ccccc2Cl)c1C#N
InChIInChI=1S/C15H12ClN3O2/c1-19(2)8-10(9-20)15-12(7-17)14(18-21-15)11-5-3-4-6-13(11)16/h3-6,8-9H,1-2H3/b10-8+
InChIKeyRJBSFTSQJBWBKQ-CSKARUKUSA-N
MW301.73 g/mol
LogP2.97
Rot. Bonds4

About 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile

3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile (PubChem CID 1486173) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile
PubChem CID1486173
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile
SMILESCN(C)/C=C(\C=O)c1onc(-c2ccccc2Cl)c1C#N
InChIInChI=1S/C15H12ClN3O2/c1-19(2)8-10(9-20)15-12(7-17)14(18-21-15)11-5-3-4-6-13(11)16/h3-6,8-9H,1-2H3/b10-8+
InChIKeyRJBSFTSQJBWBKQ-CSKARUKUSA-N
XLogP2.97
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 653647
3-(2-Chloro-6-fluorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarbonitrile
CID 1473179
2-(2,6-Dichlorophenyl)-2-({[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methoxy}imino)acetonitrile
CID 9580784
3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
CID 1476881
Methyl 3-(2-chlorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarboxylate
CID 1476895
[3-(2-Chlorophenyl)-5-methylisoxazol-4-yl](phenyl)methanone
CID 2805173
3-(2-Chlorophenyl)-5-methyl-4-(1-pyrrolidinylcarbonyl)isoxazole
CID 743641
1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]-3-(dimethylamino)prop-2-en-1-one
CID 5704220
3-(2,6-dichlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
CID 1476919
3-(4-Chlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
CID 15121512
3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonitrile
CID 2736580
N4-(2-cyanoethyl)-N4-(3-methoxypropyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2804646

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile (CID 1486173) is 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile is CN(C)/C=C(\C=O)c1onc(-c2ccccc2Cl)c1C#N.
What is the InChIKey of 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile?
The InChIKey is RJBSFTSQJBWBKQ-CSKARUKUSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-19(2)8-10(9-20)15-12(7-17)14(18-21-15)11-5-3-4-6-13(11)16/h3-6,8-9H,1-2H3/b10-8+.
What are the key properties of 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile?
3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile has a molecular weight of 301.73 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 1486173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).