2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione

C16H10O6 — CID 44575201

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione
SMILESO=C1C(c2ccc(O)c(O)c2)=CC(=O)c2c(O)cc(O)cc21
InChIInChI=1S/C16H10O6/c17-8-4-10-15(13(20)5-8)14(21)6-9(16(10)22)7-1-2-11(18)12(19)3-7/h1-6,17-20H
InChIKeyWBSZQWVYIZRNQG-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.97
Rot. Bonds1

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione

2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione (PubChem CID 44575201) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione
PubChem CID44575201
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione
SMILESO=C1C(c2ccc(O)c(O)c2)=CC(=O)c2c(O)cc(O)cc21
InChIInChI=1S/C16H10O6/c17-8-4-10-15(13(20)5-8)14(21)6-9(16(10)22)7-1-2-11(18)12(19)3-7/h1-6,17-20H
InChIKeyWBSZQWVYIZRNQG-UHFFFAOYSA-N
XLogP1.97
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
CID 142635586
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
CID 164618238
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
5,7-dihydroxynaphthalene-1,4-dione
CID 605368
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one
CID 67863777
5,7-dihydroxy-3-methoxy-2-phenylnaphthalene-1,4-dione
CID 163003257
5,7-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde
CID 143619617
5-hydroxy-2-[5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methyl-1,4-dioxonaphthalen-2-yl]-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
CID 157288178
2,6-bis(4-hexylphenyl)-5,8-dihydroxynaphthalene-1,4-dione
CID 57142110
4,6-dihydroxy-2-benzofuran-1,3-dione
CID 102318969

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione (CID 44575201) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione is O=C1C(c2ccc(O)c(O)c2)=CC(=O)c2c(O)cc(O)cc21.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione?
The InChIKey is WBSZQWVYIZRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-8-4-10-15(13(20)5-8)14(21)6-9(16(10)22)7-1-2-11(18)12(19)3-7/h1-6,17-20H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione has a molecular weight of 298.25 g/mol, XLogP of 1.97, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 44575201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).