ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate

C14H14O4 — CID 102511368

IUPACethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
SMILESCCOC(=O)C1CC(=O)c2ccccc2CC1=O
InChIInChI=1S/C14H14O4/c1-2-18-14(17)11-8-13(16)10-6-4-3-5-9(10)7-12(11)15/h3-6,11H,2,7-8H2,1H3
InChIKeyBMMORDUIXALSRI-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.56
Rot. Bonds2

About ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate

ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate (PubChem CID 102511368) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate.

Molecular Properties

Compound Nameethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
PubChem CID102511368
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate
SMILESCCOC(=O)C1CC(=O)c2ccccc2CC1=O
InChIInChI=1S/C14H14O4/c1-2-18-14(17)11-8-13(16)10-6-4-3-5-9(10)7-12(11)15/h3-6,11H,2,7-8H2,1H3
InChIKeyBMMORDUIXALSRI-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate?
The IUPAC name of ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate (CID 102511368) is ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate.
What is the SMILES notation for ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate?
The canonical SMILES for ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate is CCOC(=O)C1CC(=O)c2ccccc2CC1=O.
What is the InChIKey of ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate?
The InChIKey is BMMORDUIXALSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-18-14(17)11-8-13(16)10-6-4-3-5-9(10)7-12(11)15/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate?
ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,9-dioxo-7,8-dihydro-5H-benzo[7]annulene-7-carboxylate is sourced from PubChem (CID 102511368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).