5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione

C12H10O7 — CID 90810888

IUPAC5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione
SMILESCOc1c(O)c2c(c(O)c1OC)C(=O)C(=O)CC2=O
InChIInChI=1S/C12H10O7/c1-18-11-9(16)6-4(13)3-5(14)8(15)7(6)10(17)12(11)19-2/h16-17H,3H2,1-2H3
InChIKeyCGJRVKNKVCCXHC-UHFFFAOYSA-N
MW266.20 g/mol
LogP0.45
Rot. Bonds2

About 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione

5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione (PubChem CID 90810888) has the molecular formula C12H10O7 and a molecular weight of 266.20 g/mol. Its IUPAC name is 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione.

Molecular Properties

Compound Name5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione
PubChem CID90810888
Molecular FormulaC12H10O7
Molecular Weight266.20 g/mol
Exact Mass266.04
IUPAC Name5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione
SMILESCOc1c(O)c2c(c(O)c1OC)C(=O)C(=O)CC2=O
InChIInChI=1S/C12H10O7/c1-18-11-9(16)6-4(13)3-5(14)8(15)7(6)10(17)12(11)19-2/h16-17H,3H2,1-2H3
InChIKeyCGJRVKNKVCCXHC-UHFFFAOYSA-N
XLogP0.45
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione?
The IUPAC name of 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione (CID 90810888) is 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione.
What is the SMILES notation for 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione?
The canonical SMILES for 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione is COc1c(O)c2c(c(O)c1OC)C(=O)C(=O)CC2=O.
What is the InChIKey of 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione?
The InChIKey is CGJRVKNKVCCXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7/c1-18-11-9(16)6-4(13)3-5(14)8(15)7(6)10(17)12(11)19-2/h16-17H,3H2,1-2H3.
What are the key properties of 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione?
5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione has a molecular weight of 266.20 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-6,7-dimethoxynaphthalene-1,2,4-trione is sourced from PubChem (CID 90810888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).