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'}

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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).