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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Related Compounds

diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate
CID 91387583
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 1-oxo-4-phenyl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 102165448
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 69412838
CID 159251036
CID 159251036
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl 1-amino-3-methyl-3,4-dihydronaphthalene-2-carboxylate
CID 10911403

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).