ethyl 2-oxochromene-3-carboxylate

C12H10O4 — CID 15800

IUPACethyl 2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
InChIKeyXKHPEMKBJGUYCM-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.97
Rot. Bonds2

About ethyl 2-oxochromene-3-carboxylate

ethyl 2-oxochromene-3-carboxylate (PubChem CID 15800) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is ethyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxochromene-3-carboxylate
PubChem CID15800
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Nameethyl 2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
InChIKeyXKHPEMKBJGUYCM-UHFFFAOYSA-N
XLogP1.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
Aspirin
CID 2244
4-Hydroxycoumarin
CID 54682930
Yangonin
CID 5281575
6-Methylcoumarin
CID 7092
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
3-Hydroxycoumarin
CID 13650
Methylumbelliferone
CID 10748
Ethyl 2-Methoxybenzoate
CID 81784
o-Cresyl acetate
CID 10778
Coumarin-3-Carboxylic Acid
CID 10752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 2-oxochromene-3-carboxylate (CID 15800) is ethyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl 2-oxochromene-3-carboxylate?
The InChIKey is XKHPEMKBJGUYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-oxochromene-3-carboxylate?
ethyl 2-oxochromene-3-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 15800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).