ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate

C14H11NO5 — CID 135000593

IUPACethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H11NO5/c1-2-19-14(18)10-9-11(16)7-5-3-4-6-8(7)12(17)13(9)20-15-10/h3-6,9,13H,2H2,1H3
InChIKeyWGFDTSZDFHJAFP-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.00
Rot. Bonds2

About ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate

ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate (PubChem CID 135000593) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate
PubChem CID135000593
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Nameethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H11NO5/c1-2-19-14(18)10-9-11(16)7-5-3-4-6-8(7)12(17)13(9)20-15-10/h3-6,9,13H,2H2,1H3
InChIKeyWGFDTSZDFHJAFP-UHFFFAOYSA-N
XLogP1.00
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
CID 135000333
3,9a-dimethyl-3aH-benzo[f][1,2]benzoxazole-4,9-dione
CID 90831619
ethyl (2Z)-2-hydroxyimino-2-(4-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetate
CID 177151087
3-Acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 5000974
(3aS,9aR)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 92266709
(3aR,9aR)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 98523322
(3aR,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 98523324
(3aS,9aS)-3-acetyl-2-methyl-3a,9a-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 98523326
(2S,3aR,9aR)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
CID 125130392
(2S,3aR,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
CID 125130393
(2S,3aS,9aS)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
CID 125130394
(2S,3aS,9aR)-2-acetyl-2,3,3a,9a-tetrahydrobenzo[f][1]benzofuran-4,9-dione
CID 125130395

Frequently Asked Questions

What is the IUPAC name of ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate?
The IUPAC name of ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate (CID 135000593) is ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate is CCOC(=O)C1=NOC2C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate?
The InChIKey is WGFDTSZDFHJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c1-2-19-14(18)10-9-11(16)7-5-3-4-6-8(7)12(17)13(9)20-15-10/h3-6,9,13H,2H2,1H3.
What are the key properties of ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate?
ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate has a molecular weight of 273.24 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate is sourced from PubChem (CID 135000593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).