methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate

C12H10O4 — CID 16754218

IUPACmethyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
SMILESCOC(=O)C1(O)C=Cc2ccccc2C1=O
InChIInChI=1S/C12H10O4/c1-16-11(14)12(15)7-6-8-4-2-3-5-9(8)10(12)13/h2-7,15H,1H3
InChIKeyLUBPQQDGIHYYFC-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.80
Rot. Bonds1

About methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate

methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate (PubChem CID 16754218) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
PubChem CID16754218
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl 2-hydroxy-1-oxonaphthalene-2-carboxylate
SMILESCOC(=O)C1(O)C=Cc2ccccc2C1=O
InChIInChI=1S/C12H10O4/c1-16-11(14)12(15)7-6-8-4-2-3-5-9(8)10(12)13/h2-7,15H,1H3
InChIKeyLUBPQQDGIHYYFC-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
2-methoxycarbonyl-1H-naphthalene-2-carboxylic acid
CID 150453340
2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid
CID 139822102
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594439
dimethyl 3-(4-tert-butylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594319
methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate
CID 132608814
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
CID 7053675
methyl 2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylate
CID 90362386
dimethyl (3S)-3-(2-chlorophenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594577
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate (CID 16754218) is methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate is COC(=O)C1(O)C=Cc2ccccc2C1=O.
What is the InChIKey of methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate?
The InChIKey is LUBPQQDGIHYYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-16-11(14)12(15)7-6-8-4-2-3-5-9(8)10(12)13/h2-7,15H,1H3.
What are the key properties of methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate?
methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-1-oxonaphthalene-2-carboxylate is sourced from PubChem (CID 16754218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).