2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid

C13H12O5 — CID 10634266

IUPAC2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCc2ccccc2C1=O
InChIInChI=1S/C13H12O5/c14-10(15)7-13(12(17)18)6-5-8-3-1-2-4-9(8)11(13)16/h1-4H,5-7H2,(H,14,15)(H,17,18)
InChIKeyILBQGWRWMYESNM-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.36
Rot. Bonds3

About 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid

2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid (PubChem CID 10634266) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
PubChem CID10634266
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCc2ccccc2C1=O
InChIInChI=1S/C13H12O5/c14-10(15)7-13(12(17)18)6-5-8-3-1-2-4-9(8)11(13)16/h1-4H,5-7H2,(H,14,15)(H,17,18)
InChIKeyILBQGWRWMYESNM-UHFFFAOYSA-N
XLogP1.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
(1R)-1-(2-carboxyethyl)-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 3246065
1-ethyl-4-oxo-2,3-dihydronaphthalene-1-carboxylic acid
CID 121004266
2-benzoyl-2-methyl-3,4-dihydronaphthalen-1-one
CID 14591548
4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid
CID 155321803
2-(hydroxymethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 156783192
2-benzyl-2-fluoro-3,4-dihydronaphthalen-1-one
CID 10777325
(2R)-2-acetyl-2-[(E)-3-(4-tert-butylphenyl)prop-2-enyl]-3,4-dihydronaphthalen-1-one
CID 102600152
2-fluoro-1-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboxamide
CID 154665120
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid (CID 10634266) is 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid is O=C(O)CC1(C(=O)O)CCc2ccccc2C1=O.
What is the InChIKey of 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid?
The InChIKey is ILBQGWRWMYESNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-10(15)7-13(12(17)18)6-5-8-3-1-2-4-9(8)11(13)16/h1-4H,5-7H2,(H,14,15)(H,17,18).
What are the key properties of 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid?
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 10634266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).