3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid

C13H10O5 — CID 12820491

IUPAC3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
SMILESCc1ccc2c(CC(=O)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H10O5/c1-7-2-3-9-8(5-10(14)13(16)17)6-12(15)18-11(9)4-7/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyVRVDGXRLXRRSLJ-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.30
Rot. Bonds3

About 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid

3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid (PubChem CID 12820491) has the molecular formula C13H10O5 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
PubChem CID12820491
Molecular FormulaC13H10O5
Molecular Weight246.22 g/mol
Exact Mass246.05
IUPAC Name3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
SMILESCc1ccc2c(CC(=O)C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C13H10O5/c1-7-2-3-9-8(5-10(14)13(16)17)6-12(15)18-11(9)4-7/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyVRVDGXRLXRRSLJ-UHFFFAOYSA-N
XLogP1.30
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
CID 79788878
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
N-(2-methyl-5-methylsulfonylphenyl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
CID 171909711
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid (CID 12820491) is 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid is Cc1ccc2c(CC(=O)C(=O)O)cc(=O)oc2c1.
What is the InChIKey of 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid?
The InChIKey is VRVDGXRLXRRSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5/c1-7-2-3-9-8(5-10(14)13(16)17)6-12(15)18-11(9)4-7/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid?
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid is sourced from PubChem (CID 12820491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).