3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione

C12H12O2 — CID 123539501

IUPAC3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
SMILESCC1C(=O)C(=O)c2ccccc2C1C
InChIInChI=1S/C12H12O2/c1-7-8(2)11(13)12(14)10-6-4-3-5-9(7)10/h3-8H,1-2H3
InChIKeyQJCQSRMQMQXUKL-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.19
Rot. Bonds

About 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione

3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione (PubChem CID 123539501) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione.

Molecular Properties

Compound Name3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
PubChem CID123539501
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione
SMILESCC1C(=O)C(=O)c2ccccc2C1C
InChIInChI=1S/C12H12O2/c1-7-8(2)11(13)12(14)10-6-4-3-5-9(7)10/h3-8H,1-2H3
InChIKeyQJCQSRMQMQXUKL-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-methyl-2,3-diphenyl-3,4-dihydro-2H-naphthalen-1-one
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CID 10679542
3-amino-4-[amino(methyl)amino]-3,4-dihydronaphthalene-1,2-dione
CID 145163432
2-diazo-3-methyl-3H-inden-1-one
CID 575466
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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione?
The IUPAC name of 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione (CID 123539501) is 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione.
What is the SMILES notation for 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione?
The canonical SMILES for 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione is CC1C(=O)C(=O)c2ccccc2C1C.
What is the InChIKey of 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione?
The InChIKey is QJCQSRMQMQXUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-7-8(2)11(13)12(14)10-6-4-3-5-9(7)10/h3-8H,1-2H3.
What are the key properties of 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione?
3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione has a molecular weight of 188.23 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3,4-dihydronaphthalene-1,2-dione is sourced from PubChem (CID 123539501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).