2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid

C12H12O3 — CID 12822852

IUPAC2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
SMILESCC1(C(=O)O)CC(=O)c2ccccc2C1
InChIInChI=1S/C12H12O3/c1-12(11(14)15)6-8-4-2-3-5-9(8)10(13)7-12/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyBRRBFXFPAOUHJA-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.91
Rot. Bonds1

About 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid

2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid (PubChem CID 12822852) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
PubChem CID12822852
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid
SMILESCC1(C(=O)O)CC(=O)c2ccccc2C1
InChIInChI=1S/C12H12O3/c1-12(11(14)15)6-8-4-2-3-5-9(8)10(13)7-12/h2-5H,6-7H2,1H3,(H,14,15)
InChIKeyBRRBFXFPAOUHJA-UHFFFAOYSA-N
XLogP1.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
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3-hydroxy-1-methyl-5-oxo-4-(phenylcarbamothioyl)cyclohex-3-ene-1-carboxylic acid
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S-[(2-methyl-3-oxo-1H-inden-2-yl)] N-aminocarbamothioate
CID 56633291
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
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spiro[2,4-dihydronaphthalene-3,1'-cyclopentane]-1-one
CID 176640105
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CID 119257393
acetic acid;4H-isoquinoline-1,3-dione
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2-(difluoromethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 162416140
2-(hydroxymethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid?
The IUPAC name of 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid (CID 12822852) is 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid?
The canonical SMILES for 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid is CC1(C(=O)O)CC(=O)c2ccccc2C1.
What is the InChIKey of 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid?
The InChIKey is BRRBFXFPAOUHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-12(11(14)15)6-8-4-2-3-5-9(8)10(13)7-12/h2-5H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid?
2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-1,3-dihydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 12822852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).