2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde

C12H12O3 — CID 12704003

IUPAC2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde
SMILESCC1=CCC2(C=O)C(=O)C=CC(=O)C2C1
InChIInChI=1S/C12H12O3/c1-8-4-5-12(7-13)9(6-8)10(14)2-3-11(12)15/h2-4,7,9H,5-6H2,1H3
InChIKeyWCWDIDQCLKTRIQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.24
Rot. Bonds1

About 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde

2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde (PubChem CID 12704003) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde
PubChem CID12704003
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde
SMILESCC1=CCC2(C=O)C(=O)C=CC(=O)C2C1
InChIInChI=1S/C12H12O3/c1-8-4-5-12(7-13)9(6-8)10(14)2-3-11(12)15/h2-4,7,9H,5-6H2,1H3
InChIKeyWCWDIDQCLKTRIQ-UHFFFAOYSA-N
XLogP1.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde 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

(4aS,8aR)-2,6,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15204350
3-methylcyclopent-3-ene-1,1-dicarbaldehyde
CID 89079539
(4R,4aS,8aR)-4-hydroxy-3,4a,7-trimethyl-4,5,8,8a-tetrahydronaphthalen-1-one
CID 10584407
5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
CID 101096225
(4aR,8aS)-2-methyl-5,8-dioxo-1,4-dihydronaphthalene-4a,8a-dicarbonitrile
CID 56933866
methyl 3-(1-formyl-4,6-dimethylcyclohex-3-en-1-yl)propanoate
CID 23391669
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610
3,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 3732384
9,11-dimethyl-3-propan-2-yl-2,4-dioxaspiro[5.5]undec-8-ene
CID 3540232
3,5,5,8a-tetramethyl-1,4,4a,6-tetrahydronaphthalene
CID 141325343
(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile
CID 122211507
(2R,3S,5'R)-1',3-dimethyl-5'-phenylspiro[3H-indene-2,4'-cyclohexene]-1-one
CID 14610816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde?
The IUPAC name of 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde (CID 12704003) is 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde.
What is the SMILES notation for 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde?
The canonical SMILES for 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde is CC1=CCC2(C=O)C(=O)C=CC(=O)C2C1.
What is the InChIKey of 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde?
The InChIKey is WCWDIDQCLKTRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8-4-5-12(7-13)9(6-8)10(14)2-3-11(12)15/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde?
2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde has a molecular weight of 204.22 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,8-dioxo-4,8a-dihydro-1H-naphthalene-4a-carbaldehyde is sourced from PubChem (CID 12704003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).