2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate

C13H9O6- — CID 170530300

IUPAC2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
SMILESCc1ccc2oc(=O)c(C(=O)OCC(=O)[O-])cc2c1
InChIInChI=1S/C13H10O6/c1-7-2-3-10-8(4-7)5-9(13(17)19-10)12(16)18-6-11(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1
InChIKeyZKJSOJYKDPXVGY-UHFFFAOYSA-M
MW261.21 g/mol
LogP0.01
Rot. Bonds3

About 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate

2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate (PubChem CID 170530300) has the molecular formula C13H9O6- and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate.

Molecular Properties

Compound Name2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
PubChem CID170530300
Molecular FormulaC13H9O6-
Molecular Weight261.21 g/mol
Exact Mass261.04
IUPAC Name2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
SMILESCc1ccc2oc(=O)c(C(=O)OCC(=O)[O-])cc2c1
InChIInChI=1S/C13H10O6/c1-7-2-3-10-8(4-7)5-9(13(17)19-10)12(16)18-6-11(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1
InChIKeyZKJSOJYKDPXVGY-UHFFFAOYSA-M
XLogP0.01
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 2-oxo-6-pyrimidin-5-ylchromene-3-carboxylate
CID 46229575
ethyl 6-[(4-chlorophenyl)diazenyl]-2-oxochromene-3-carboxylate
CID 132538049
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
ethyl 2-oxo-6-(trifluoromethoxy)chromene-3-carboxylate
CID 10335058
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
CID 132990964
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate?
The IUPAC name of 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate (CID 170530300) is 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate.
What is the SMILES notation for 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate?
The canonical SMILES for 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate is Cc1ccc2oc(=O)c(C(=O)OCC(=O)[O-])cc2c1.
What is the InChIKey of 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate?
The InChIKey is ZKJSOJYKDPXVGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O6/c1-7-2-3-10-8(4-7)5-9(13(17)19-10)12(16)18-6-11(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate?
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate has a molecular weight of 261.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate is sourced from PubChem (CID 170530300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).