5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile

C15H13NO2 — CID 57196358

IUPAC5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile
SMILESCC(=O)C(=O)CC(C=Cc1ccccc1)=CC#N
InChIInChI=1S/C15H13NO2/c1-12(17)15(18)11-14(9-10-16)8-7-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyOIMKRNNGEBJNOI-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.70
Rot. Bonds5

About 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile

5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile (PubChem CID 57196358) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile.

Molecular Properties

Compound Name5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile
PubChem CID57196358
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile
SMILESCC(=O)C(=O)CC(C=Cc1ccccc1)=CC#N
InChIInChI=1S/C15H13NO2/c1-12(17)15(18)11-14(9-10-16)8-7-13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKeyOIMKRNNGEBJNOI-UHFFFAOYSA-N
XLogP2.70
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
CID 102042134
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
2-cyano-N'-(3-phenylprop-2-enoyl)acetohydrazide
CID 582984
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
acetic acid;stilbene
CID 172803728
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192

Frequently Asked Questions

What is the IUPAC name of 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile?
The IUPAC name of 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile (CID 57196358) is 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile.
What is the SMILES notation for 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile?
The canonical SMILES for 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile is CC(=O)C(=O)CC(C=Cc1ccccc1)=CC#N.
What is the InChIKey of 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile?
The InChIKey is OIMKRNNGEBJNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-12(17)15(18)11-14(9-10-16)8-7-13-5-3-2-4-6-13/h2-9H,11H2,1H3.
What are the key properties of 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile?
5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile has a molecular weight of 239.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile is sourced from PubChem (CID 57196358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).