methyl 7-methyl-2-oxochromene-3-carboxylate

C12H10O4 — CID 142114128

IUPACmethyl 7-methyl-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(C)cc2oc1=O
InChIInChI=1S/C12H10O4/c1-7-3-4-8-6-9(11(13)15-2)12(14)16-10(8)5-7/h3-6H,1-2H3
InChIKeyXEVUGHHOALJAGO-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.89
Rot. Bonds1

About methyl 7-methyl-2-oxochromene-3-carboxylate

methyl 7-methyl-2-oxochromene-3-carboxylate (PubChem CID 142114128) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 7-methyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-2-oxochromene-3-carboxylate
PubChem CID142114128
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Namemethyl 7-methyl-2-oxochromene-3-carboxylate
SMILESCOC(=O)c1cc2ccc(C)cc2oc1=O
InChIInChI=1S/C12H10O4/c1-7-3-4-8-6-9(11(13)15-2)12(14)16-10(8)5-7/h3-6H,1-2H3
InChIKeyXEVUGHHOALJAGO-UHFFFAOYSA-N
XLogP1.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-oxochromene-3-carboxylate?
The IUPAC name of methyl 7-methyl-2-oxochromene-3-carboxylate (CID 142114128) is methyl 7-methyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 7-methyl-2-oxochromene-3-carboxylate?
The canonical SMILES for methyl 7-methyl-2-oxochromene-3-carboxylate is COC(=O)c1cc2ccc(C)cc2oc1=O.
What is the InChIKey of methyl 7-methyl-2-oxochromene-3-carboxylate?
The InChIKey is XEVUGHHOALJAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-7-3-4-8-6-9(11(13)15-2)12(14)16-10(8)5-7/h3-6H,1-2H3.
What are the key properties of methyl 7-methyl-2-oxochromene-3-carboxylate?
methyl 7-methyl-2-oxochromene-3-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 142114128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).