methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate

C12H12O4 — CID 14887955

IUPACmethyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2OC1C
InChIInChI=1S/C12H12O4/c1-7-10(12(14)15-2)11(13)8-5-3-4-6-9(8)16-7/h3-7,10H,1-2H3
InChIKeyVXZWHKDGLIBVHT-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.44
Rot. Bonds1

About methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate

methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate (PubChem CID 14887955) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
PubChem CID14887955
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
SMILESCOC(=O)C1C(=O)c2ccccc2OC1C
InChIInChI=1S/C12H12O4/c1-7-10(12(14)15-2)11(13)8-5-3-4-6-9(8)16-7/h3-7,10H,1-2H3
InChIKeyVXZWHKDGLIBVHT-UHFFFAOYSA-N
XLogP1.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
CID 3420665
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
CID 15266075
dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
CID 11076676
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724
methyl (2S,3S)-2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
CID 100968383
methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate
CID 10735771
4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
CID 54301153
3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14713900
2-(2-methoxyethyl)-1-benzofuran-3-one
CID 155166560

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate (CID 14887955) is methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate is COC(=O)C1C(=O)c2ccccc2OC1C.
What is the InChIKey of methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate?
The InChIKey is VXZWHKDGLIBVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-7-10(12(14)15-2)11(13)8-5-3-4-6-9(8)16-7/h3-7,10H,1-2H3.
What are the key properties of methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate?
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate is sourced from PubChem (CID 14887955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).