2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid

C12H8O6 — CID 175599461

IUPAC2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
SMILESCc1cc(=O)oc2c(C(=O)C(=O)O)c(O)ccc12
InChIInChI=1S/C12H8O6/c1-5-4-8(14)18-11-6(5)2-3-7(13)9(11)10(15)12(16)17/h2-4,13H,1H3,(H,16,17)
InChIKeyMDTRMFNVUZXKJN-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.07
Rot. Bonds2

About 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid

2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid (PubChem CID 175599461) has the molecular formula C12H8O6 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
PubChem CID175599461
Molecular FormulaC12H8O6
Molecular Weight248.19 g/mol
Exact Mass248.03
IUPAC Name2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
SMILESCc1cc(=O)oc2c(C(=O)C(=O)O)c(O)ccc12
InChIInChI=1S/C12H8O6/c1-5-4-8(14)18-11-6(5)2-3-7(13)9(11)10(15)12(16)17/h2-4,13H,1H3,(H,16,17)
InChIKeyMDTRMFNVUZXKJN-UHFFFAOYSA-N
XLogP1.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-methyl-8-(3-methylbenzoyl)chromen-2-one
CID 45104722
8-(furan-2-carbonyl)-7-hydroxy-4-methylchromen-2-one
CID 45104609
8-(3,4-difluorobenzoyl)-7-hydroxy-4-methylchromen-2-one
CID 71511144
2-[1-(7-hydroxy-4-methyl-2-oxochromen-8-yl)ethylideneamino]benzoic acid;zinc
CID 135484814
8-[(E)-3-(furan-2-yl)prop-2-enoyl]-7-hydroxy-4-methylchromen-2-one
CID 6073975
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
7-hydroxy-8-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methylchromen-2-one
CID 6842564
7-hydroxy-4-methyl-8-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 14398361
7-hydroxy-4-methyl-8-[(4-methylphenyl)diazenyl]chromen-2-one
CID 135758956
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
CID 130355789
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid?
The IUPAC name of 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid (CID 175599461) is 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid is Cc1cc(=O)oc2c(C(=O)C(=O)O)c(O)ccc12.
What is the InChIKey of 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid?
The InChIKey is MDTRMFNVUZXKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O6/c1-5-4-8(14)18-11-6(5)2-3-7(13)9(11)10(15)12(16)17/h2-4,13H,1H3,(H,16,17).
What are the key properties of 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid?
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid has a molecular weight of 248.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid is sourced from PubChem (CID 175599461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).