(4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile

C12H13NO3 — CID 134980337

IUPAC(4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCC1(C)CC(=O)[C@]2(C#N)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C12H13NO3/c1-11(2)6-9(15)12(7-13)4-3-8(14)5-10(12)16-11/h3-4,10H,5-6H2,1-2H3/t10-,12+/m0/s1
InChIKeyUKQIAFGDLDEOKW-CMPLNLGQSA-N
MW219.24 g/mol
LogP1.16
Rot. Bonds

About (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile

(4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile (PubChem CID 134980337) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.

Molecular Properties

Compound Name(4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
PubChem CID134980337
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile
SMILESCC1(C)CC(=O)[C@]2(C#N)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C12H13NO3/c1-11(2)6-9(15)12(7-13)4-3-8(14)5-10(12)16-11/h3-4,10H,5-6H2,1-2H3/t10-,12+/m0/s1
InChIKeyUKQIAFGDLDEOKW-CMPLNLGQSA-N
XLogP1.16
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The IUPAC name of (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile (CID 134980337) is (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile.
What is the SMILES notation for (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The canonical SMILES for (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is CC1(C)CC(=O)[C@]2(C#N)C=CC(=O)C[C@@H]2O1.
What is the InChIKey of (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
The InChIKey is UKQIAFGDLDEOKW-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H13NO3/c1-11(2)6-9(15)12(7-13)4-3-8(14)5-10(12)16-11/h3-4,10H,5-6H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile?
(4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2,2-dimethyl-4,7-dioxo-8,8a-dihydro-3H-chromene-4a-carbonitrile is sourced from PubChem (CID 134980337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).