5-hydroxy-2-propoxynaphthalene-1,4-dione

C13H12O4 — CID 162848095

IUPAC5-hydroxy-2-propoxynaphthalene-1,4-dione
SMILESCCCOC1=CC(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C13H12O4/c1-2-6-17-11-7-10(15)12-8(13(11)16)4-3-5-9(12)14/h3-5,7,14H,2,6H2,1H3
InChIKeyKZSKVPAVMVUJQM-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.08
Rot. Bonds3

About 5-hydroxy-2-propoxynaphthalene-1,4-dione

5-hydroxy-2-propoxynaphthalene-1,4-dione (PubChem CID 162848095) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 5-hydroxy-2-propoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2-propoxynaphthalene-1,4-dione
PubChem CID162848095
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name5-hydroxy-2-propoxynaphthalene-1,4-dione
SMILESCCCOC1=CC(=O)c2c(O)cccc2C1=O
InChIInChI=1S/C13H12O4/c1-2-6-17-11-7-10(15)12-8(13(11)16)4-3-5-9(12)14/h3-5,7,14H,2,6H2,1H3
InChIKeyKZSKVPAVMVUJQM-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-ethoxynaphthalene-1,4-dione
CID 19909044
3-propoxyphenalen-1-one
CID 2825197
8-hydroxy-2-(3-methylbut-2-enoxy)naphthalene-1,4-dione
CID 46885663
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
5-amino-2-(2,3-diiodohexoxy)naphthalene-1,4-dione
CID 67897627
3-butoxyphenalen-1-one
CID 158409292
3-butoxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 167231252
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 124898975
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 51667228
N-[6-amino-5-(aminomethyl)hexyl]-2-(5-hydroxy-1,4-dioxonaphthalen-2-yl)oxyacetamide;bis(2,2,2-trifluoroacetic acid)
CID 162662314
2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione
CID 144551872

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-propoxynaphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2-propoxynaphthalene-1,4-dione (CID 162848095) is 5-hydroxy-2-propoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2-propoxynaphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2-propoxynaphthalene-1,4-dione is CCCOC1=CC(=O)c2c(O)cccc2C1=O.
What is the InChIKey of 5-hydroxy-2-propoxynaphthalene-1,4-dione?
The InChIKey is KZSKVPAVMVUJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-2-6-17-11-7-10(15)12-8(13(11)16)4-3-5-9(12)14/h3-5,7,14H,2,6H2,1H3.
What are the key properties of 5-hydroxy-2-propoxynaphthalene-1,4-dione?
5-hydroxy-2-propoxynaphthalene-1,4-dione has a molecular weight of 232.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-propoxynaphthalene-1,4-dione is sourced from PubChem (CID 162848095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).