4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile

C16H11NO4 — CID 4667031

IUPAC4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC1=CC(=O)C(C(=O)C=Cc2ccc(C#N)cc2)C(=O)O1
InChIInChI=1S/C16H11NO4/c1-10-8-14(19)15(16(20)21-10)13(18)7-6-11-2-4-12(9-17)5-3-11/h2-8,15H,1H3
InChIKeySQBLVFGEEVSTPI-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.79
Rot. Bonds3

About 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile

4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 4667031) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID4667031
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESCC1=CC(=O)C(C(=O)C=Cc2ccc(C#N)cc2)C(=O)O1
InChIInChI=1S/C16H11NO4/c1-10-8-14(19)15(16(20)21-10)13(18)7-6-11-2-4-12(9-17)5-3-11/h2-8,15H,1H3
InChIKeySQBLVFGEEVSTPI-UHFFFAOYSA-N
XLogP1.79
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl (2Z)-2-acetyl-3-(4-cyanophenyl)-2-propenoate
CID 5388617
4-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile
CID 136244464
3-cinnamoyl-6-methyl-2H-pyran-2,4(3H)-dione
CID 16279155
3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6166164
3-[3-(3-Fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 4018970
[(E)-1-(4-cyanophenyl)-10,10,10-trifluorodec-1-en-2-yl] 3-oxobutanoate
CID 141553337
[(E)-3-cyano-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 3-oxobutanoate
CID 141553343
[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate
CID 139041916
(3R)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 2441945
(3S)-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 2441952
(3R)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 2660623
(3S)-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 2660625

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile (CID 4667031) is 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile is CC1=CC(=O)C(C(=O)C=Cc2ccc(C#N)cc2)C(=O)O1.
What is the InChIKey of 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is SQBLVFGEEVSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10-8-14(19)15(16(20)21-10)13(18)7-6-11-2-4-12(9-17)5-3-11/h2-8,15H,1H3.
What are the key properties of 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 281.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methyl-2,4-dioxopyran-3-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 4667031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).