ethyl 7-hydroxy-2-oxochromene-3-carboxylate

C12H10O5 — CID 5289613

IUPACethyl 7-hydroxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
InChIKeyIETDBZQIWIJQJG-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.68
Rot. Bonds2

About ethyl 7-hydroxy-2-oxochromene-3-carboxylate

ethyl 7-hydroxy-2-oxochromene-3-carboxylate (PubChem CID 5289613) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-oxochromene-3-carboxylate
PubChem CID5289613
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Nameethyl 7-hydroxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
InChIKeyIETDBZQIWIJQJG-UHFFFAOYSA-N
XLogP1.68
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-oxochromene-3-carboxylate (CID 5289613) is ethyl 7-hydroxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of ethyl 7-hydroxy-2-oxochromene-3-carboxylate?
The InChIKey is IETDBZQIWIJQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3.
What are the key properties of ethyl 7-hydroxy-2-oxochromene-3-carboxylate?
ethyl 7-hydroxy-2-oxochromene-3-carboxylate has a molecular weight of 234.21 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 5289613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).