3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione

C12H12O3 — CID 121016362

IUPAC3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
SMILESCC1C(=O)c2ccccc2C(=O)C1(C)O
InChIInChI=1S/C12H12O3/c1-7-10(13)8-5-3-4-6-9(8)11(14)12(7,2)15/h3-7,15H,1-2H3
InChIKeyHBHCPYDQQXSFOE-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.45
Rot. Bonds

About 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione

3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione (PubChem CID 121016362) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
PubChem CID121016362
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione
SMILESCC1C(=O)c2ccccc2C(=O)C1(C)O
InChIInChI=1S/C12H12O3/c1-7-10(13)8-5-3-4-6-9(8)11(14)12(7,2)15/h3-7,15H,1-2H3
InChIKeyHBHCPYDQQXSFOE-UHFFFAOYSA-N
XLogP1.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

2,3-Epoxyphylloquinone
CID 5460204
Vitamin K1 2,3-epoxide
CID 91577
(2,3-Epoxyphytyl)menaquinone
CID 5280845
2,3-Epoxy-2-methyl-1,4-naphthoquinone
CID 85845
Phytonadione epoxide, (E,2S,3R)-
CID 90479364
Menatetrenone Epoxide
CID 10434409
Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
1a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7(1aH,7aH)-dione
CID 44576050
1-Methyl-4-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 45911
2,2,3,3-Tetrahydroxynaphthalene-1,4-dione
CID 901725
(1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 70691962
3-Hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
CID 5280540

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
The IUPAC name of 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione (CID 121016362) is 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
The canonical SMILES for 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione is CC1C(=O)c2ccccc2C(=O)C1(C)O.
What is the InChIKey of 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
The InChIKey is HBHCPYDQQXSFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-10(13)8-5-3-4-6-9(8)11(14)12(7,2)15/h3-7,15H,1-2H3.
What are the key properties of 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione?
3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione has a molecular weight of 204.22 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,3-dimethyl-2H-naphthalene-1,4-dione is sourced from PubChem (CID 121016362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).