2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione

C11H10O4 — CID 70396828

IUPAC2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
SMILESCC1(O)C(=O)c2ccccc2C(=O)C1O
InChIInChI=1S/C11H10O4/c1-11(15)9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5,10,14-15H,1H3
InChIKeyNHFAXJCCUCSEQO-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.18
Rot. Bonds

About 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione

2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione (PubChem CID 70396828) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
PubChem CID70396828
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
SMILESCC1(O)C(=O)c2ccccc2C(=O)C1O
InChIInChI=1S/C11H10O4/c1-11(15)9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5,10,14-15H,1H3
InChIKeyNHFAXJCCUCSEQO-UHFFFAOYSA-N
XLogP0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione?
The IUPAC name of 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione (CID 70396828) is 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione.
What is the SMILES notation for 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione?
The canonical SMILES for 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione is CC1(O)C(=O)c2ccccc2C(=O)C1O.
What is the InChIKey of 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione?
The InChIKey is NHFAXJCCUCSEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-11(15)9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5,10,14-15H,1H3.
What are the key properties of 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione?
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione has a molecular weight of 206.20 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione is sourced from PubChem (CID 70396828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).