5-hydroxynaphthalene-1,4-dione;propan-2-ol

C13H14O4 — CID 174921085

IUPAC5-hydroxynaphthalene-1,4-dione;propan-2-ol
SMILESCC(C)O.O=C1C=CC(=O)c2c(O)cccc21
InChIInChI=1S/C10H6O3.C3H8O/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;1-3(2)4/h1-5,12H;3-4H,1-2H3
InChIKeyPBIWZVQLECWJGV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.71
Rot. Bonds

About 5-hydroxynaphthalene-1,4-dione;propan-2-ol

5-hydroxynaphthalene-1,4-dione;propan-2-ol (PubChem CID 174921085) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-hydroxynaphthalene-1,4-dione;propan-2-ol.

Molecular Properties

Compound Name5-hydroxynaphthalene-1,4-dione;propan-2-ol
PubChem CID174921085
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-hydroxynaphthalene-1,4-dione;propan-2-ol
SMILESCC(C)O.O=C1C=CC(=O)c2c(O)cccc21
InChIInChI=1S/C10H6O3.C3H8O/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;1-3(2)4/h1-5,12H;3-4H,1-2H3
InChIKeyPBIWZVQLECWJGV-UHFFFAOYSA-N
XLogP1.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5-hydroxynaphthalene-1,4-dione;molecular fluorine
CID 158904542
8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
5-(bromomethyl)naphthalene-1,4-dione
CID 19096555
ethane;naphthalene-1,4-dione
CID 54088717
2-bromo-8-hydroxynaphthalene-1,4-dione;2-(dimethylamino)-5-hydroxynaphthalene-1,4-dione;2-(dimethylamino)-8-hydroxynaphthalene-1,4-dione;5-hydroxynaphthalene-1,4-dione;N-methylmethanamine
CID 158553062
5-(4-methylphenyl)sulfanylnaphthalene-1,4-dione
CID 155568888
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
benzene-1,2-diol;propan-2-ol
CID 144664669
mercury(1+);5-sulfinatonaphthalene-1,4-dione
CID 175318135
5,7-dihydroxynaphthalene-1,4-dione
CID 605368
4-[4-(diethylamino)phenyl]imino-5-hydroxynaphthalen-1-one
CID 137280947
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303

Frequently Asked Questions

What is the IUPAC name of 5-hydroxynaphthalene-1,4-dione;propan-2-ol?
The IUPAC name of 5-hydroxynaphthalene-1,4-dione;propan-2-ol (CID 174921085) is 5-hydroxynaphthalene-1,4-dione;propan-2-ol.
What is the SMILES notation for 5-hydroxynaphthalene-1,4-dione;propan-2-ol?
The canonical SMILES for 5-hydroxynaphthalene-1,4-dione;propan-2-ol is CC(C)O.O=C1C=CC(=O)c2c(O)cccc21.
What is the InChIKey of 5-hydroxynaphthalene-1,4-dione;propan-2-ol?
The InChIKey is PBIWZVQLECWJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3.C3H8O/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12;1-3(2)4/h1-5,12H;3-4H,1-2H3.
What are the key properties of 5-hydroxynaphthalene-1,4-dione;propan-2-ol?
5-hydroxynaphthalene-1,4-dione;propan-2-ol has a molecular weight of 234.25 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxynaphthalene-1,4-dione;propan-2-ol is sourced from PubChem (CID 174921085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).