2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione

C16H10O5 — CID 142635586

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
SMILESO=C1C(c2ccc(O)c(O)c2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H10O5/c17-11-5-4-8(6-13(11)19)10-7-14(20)15-9(16(10)21)2-1-3-12(15)18/h1-7,17-19H
InChIKeyGLQWKVDZQGKFNK-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.27
Rot. Bonds1

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

2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione (PubChem CID 142635586) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
PubChem CID142635586
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
SMILESO=C1C(c2ccc(O)c(O)c2)=CC(=O)c2c(O)cccc21
InChIInChI=1S/C16H10O5/c17-11-5-4-8(6-13(11)19)10-7-14(20)15-9(16(10)21)2-1-3-12(15)18/h1-7,17-19H
InChIKeyGLQWKVDZQGKFNK-UHFFFAOYSA-N
XLogP2.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-5,7-dihydroxynaphthalene-1,4-dione
CID 44575201
5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
CID 164618238
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
5-amino-2-(3,5-dichlorophenyl)naphthalene-1,4-dione
CID 142635559
4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
CID 632371
5-hydroxy-2-(4-hydroxyanilino)naphthalene-1,4-dione
CID 86231419
5-hydroxy-2-propoxynaphthalene-1,4-dione
CID 162848095
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
CID 6481295
5-hydroxynaphthalene-1,4-dione;molecular fluorine
CID 158904542

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione (CID 142635586) is 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione is O=C1C(c2ccc(O)c(O)c2)=CC(=O)c2c(O)cccc21.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione?
The InChIKey is GLQWKVDZQGKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c17-11-5-4-8(6-13(11)19)10-7-14(20)15-9(16(10)21)2-1-3-12(15)18/h1-7,17-19H.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione?
2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione has a molecular weight of 282.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione is sourced from PubChem (CID 142635586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).