methyl 2-oxocyclohepta[b]furan-3-carboxylate

C11H8O4 — CID 10081616

IUPACmethyl 2-oxocyclohepta[b]furan-3-carboxylate
SMILESCOC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3
InChIKeyNWECYFMGBPWBAL-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.53
Rot. Bonds1

About methyl 2-oxocyclohepta[b]furan-3-carboxylate

methyl 2-oxocyclohepta[b]furan-3-carboxylate (PubChem CID 10081616) has the molecular formula C11H8O4 and a molecular weight of 204.18 g/mol. Its IUPAC name is methyl 2-oxocyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxocyclohepta[b]furan-3-carboxylate
PubChem CID10081616
Molecular FormulaC11H8O4
Molecular Weight204.18 g/mol
Exact Mass204.04
IUPAC Namemethyl 2-oxocyclohepta[b]furan-3-carboxylate
SMILESCOC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3
InChIKeyNWECYFMGBPWBAL-UHFFFAOYSA-N
XLogP1.53
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxocyclohepta[b]furan-3-carboxylate?
The IUPAC name of methyl 2-oxocyclohepta[b]furan-3-carboxylate (CID 10081616) is methyl 2-oxocyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for methyl 2-oxocyclohepta[b]furan-3-carboxylate?
The canonical SMILES for methyl 2-oxocyclohepta[b]furan-3-carboxylate is COC(=O)c1c2cccccc-2oc1=O.
What is the InChIKey of methyl 2-oxocyclohepta[b]furan-3-carboxylate?
The InChIKey is NWECYFMGBPWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4/c1-14-10(12)9-7-5-3-2-4-6-8(7)15-11(9)13/h2-6H,1H3.
What are the key properties of methyl 2-oxocyclohepta[b]furan-3-carboxylate?
methyl 2-oxocyclohepta[b]furan-3-carboxylate has a molecular weight of 204.18 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxocyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 10081616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).