7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione

C12H10O4 — CID 168745639

IUPAC7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2ccc(CO)cc2C1=O
InChIInChI=1S/C12H10O4/c1-16-11-5-10(14)8-3-2-7(6-13)4-9(8)12(11)15/h2-5,13H,6H2,1H3
InChIKeyKPONLTAJHVGPKN-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.09
Rot. Bonds2

About 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione

7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione (PubChem CID 168745639) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
PubChem CID168745639
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2ccc(CO)cc2C1=O
InChIInChI=1S/C12H10O4/c1-16-11-5-10(14)8-3-2-7(6-13)4-9(8)12(11)15/h2-5,13H,6H2,1H3
InChIKeyKPONLTAJHVGPKN-UHFFFAOYSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.09
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

2,6-bis(hydroxymethyl)anthracene-9,10-dione
CID 68533927
3-hydroxy-6-(hydroxymethyl)-2-methoxyanthracene-9,10-dione
CID 90723068
[8-(hydroxymethyl)-5-oxodibenzothiophen-2-yl]methanol
CID 91174117
2-(hydroxymethyl)-5-methoxy-1-benzothiophene-4,7-dione
CID 71658342
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
2,7,8-trimethoxynaphthalene-1,4-dione
CID 71387360
7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
CID 23251770
3-(7-methyl-5,8-dioxonaphthalen-2-yl)propanoic acid
CID 102396276
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
potassium;7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione;iodo-bis(sulfanylidene)-sulfidosulfanylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioylsulfonodithioyl-λ6-sulfane
CID 160874127
dimethyl 6-methoxy-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
CID 162663502
[6-(4-methylpentyl)-1,4-dioxonaphthalen-2-yl] acetate
CID 11808737

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione?
The IUPAC name of 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione (CID 168745639) is 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione?
The canonical SMILES for 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione is COC1=CC(=O)c2ccc(CO)cc2C1=O.
What is the InChIKey of 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione?
The InChIKey is KPONLTAJHVGPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-16-11-5-10(14)8-3-2-7(6-13)4-9(8)12(11)15/h2-5,13H,6H2,1H3.
What are the key properties of 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione?
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione has a molecular weight of 218.21 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 168745639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).