2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile

C16H11NO3 — CID 102344842

IUPAC2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile
SMILESCC1=CC(=O)C(=O)C=C1C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C16H11NO3/c1-10-7-14(18)15(19)8-12(10)13(9-17)16(20)11-5-3-2-4-6-11/h2-8,13H,1H3
InChIKeySUYRLXPNLZALOQ-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.03
Rot. Bonds3

About 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile

2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile (PubChem CID 102344842) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile
PubChem CID102344842
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile
SMILESCC1=CC(=O)C(=O)C=C1C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C16H11NO3/c1-10-7-14(18)15(19)8-12(10)13(9-17)16(20)11-5-3-2-4-6-11/h2-8,13H,1H3
InChIKeySUYRLXPNLZALOQ-UHFFFAOYSA-N
XLogP2.03
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile 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

2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
(2S)-3-oxo-3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)propanenitrile
CID 6939141
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
2-benzoyl-3-chloro-3-phenylpropanenitrile
CID 135049757
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
(1-oxo-1-phenylpropan-2-yl) selenocyanate
CID 14114791
(2S)-3-(4-methylphenyl)-3-oxo-2-(1-phenyltetrazol-5-yl)propanenitrile
CID 27046704
3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
CID 69091511

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile (CID 102344842) is 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile is CC1=CC(=O)C(=O)C=C1C(C#N)C(=O)c1ccccc1.
What is the InChIKey of 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile?
The InChIKey is SUYRLXPNLZALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c1-10-7-14(18)15(19)8-12(10)13(9-17)16(20)11-5-3-2-4-6-11/h2-8,13H,1H3.
What are the key properties of 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile?
2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile has a molecular weight of 265.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 102344842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).