ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate

C12H12O5 — CID 19986005

IUPACethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)CCCC2=O
InChIInChI=1S/C12H12O5/c1-2-16-11(14)8-6-7-9(13)4-3-5-10(7)17-12(8)15/h6H,2-5H2,1H3
InChIKeyDNZQBOVZFWQLMA-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.34
Rot. Bonds2

About ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate

ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate (PubChem CID 19986005) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate
PubChem CID19986005
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Nameethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(oc1=O)CCCC2=O
InChIInChI=1S/C12H12O5/c1-2-16-11(14)8-6-7-9(13)4-3-5-10(7)17-12(8)15/h6H,2-5H2,1H3
InChIKeyDNZQBOVZFWQLMA-UHFFFAOYSA-N
XLogP1.34
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate?
The IUPAC name of ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate (CID 19986005) is ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate is CCOC(=O)c1cc2c(oc1=O)CCCC2=O.
What is the InChIKey of ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate?
The InChIKey is DNZQBOVZFWQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-2-16-11(14)8-6-7-9(13)4-3-5-10(7)17-12(8)15/h6H,2-5H2,1H3.
What are the key properties of ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate?
ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate has a molecular weight of 236.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-7,8-dihydro-6H-chromene-3-carboxylate is sourced from PubChem (CID 19986005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).