3-methyl-4-oxochromene-2-carboxylic acid

C11H8O4 — CID 14958195

IUPAC3-methyl-4-oxochromene-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccccc2c1=O
InChIInChI=1S/C11H8O4/c1-6-9(12)7-4-2-3-5-8(7)15-10(6)11(13)14/h2-5H,1H3,(H,13,14)
InChIKeyYZQIPYSOPIFMPL-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.80
Rot. Bonds1

About 3-methyl-4-oxochromene-2-carboxylic acid

3-methyl-4-oxochromene-2-carboxylic acid (PubChem CID 14958195) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-methyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-oxochromene-2-carboxylic acid
PubChem CID14958195
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Name3-methyl-4-oxochromene-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccccc2c1=O
InChIInChI=1S/C11H8O4/c1-6-9(12)7-4-2-3-5-8(7)15-10(6)11(13)14/h2-5H,1H3,(H,13,14)
InChIKeyYZQIPYSOPIFMPL-UHFFFAOYSA-N
XLogP1.80
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231346
2-carboxy-1-benzofuran-3-olate
CID 54715094
3-phenyl-1-benzofuran-2-carboxylic acid
CID 13432338
6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231247
methanesulfonic acid;3-methyl-2-phenylchromen-4-one
CID 172814371
2-(dibromomethyl)-3-methylchromen-4-one
CID 642747
3-methyl-2-(2-phenylethenyl)chromen-4-one
CID 85448922
2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 11579699
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 142682866
3-methyl-2-benzofuran-1-carboxylic acid
CID 53435118

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 3-methyl-4-oxochromene-2-carboxylic acid (CID 14958195) is 3-methyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 3-methyl-4-oxochromene-2-carboxylic acid is Cc1c(C(=O)O)oc2ccccc2c1=O.
What is the InChIKey of 3-methyl-4-oxochromene-2-carboxylic acid?
The InChIKey is YZQIPYSOPIFMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-6-9(12)7-4-2-3-5-8(7)15-10(6)11(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 3-methyl-4-oxochromene-2-carboxylic acid?
3-methyl-4-oxochromene-2-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 14958195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).