ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate

C14H10BrNO5 — CID 135000333

IUPACethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2(Br)C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H10BrNO5/c1-2-20-13(19)10-9-11(17)7-5-3-4-6-8(7)12(18)14(9,15)21-16-10/h3-6,9H,2H2,1H3
InChIKeyNAMNJSGKSKKDOQ-UHFFFAOYSA-N
MW352.14 g/mol
LogP1.72
Rot. Bonds2

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

ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate (PubChem CID 135000333) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
PubChem CID135000333
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Nameethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2(Br)C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H10BrNO5/c1-2-20-13(19)10-9-11(17)7-5-3-4-6-8(7)12(18)14(9,15)21-16-10/h3-6,9H,2H2,1H3
InChIKeyNAMNJSGKSKKDOQ-UHFFFAOYSA-N
XLogP1.72
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
CID 134999871
Ethyl 4,9-dioxo-3a,9a-dihydrobenzo[f][1,2]benzoxazole-3-carboxylate
CID 135000593

Frequently Asked Questions

What is the IUPAC name of ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
The IUPAC name of ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate (CID 135000333) is ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate is CCOC(=O)C1=NOC2(Br)C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
The InChIKey is NAMNJSGKSKKDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-2-20-13(19)10-9-11(17)7-5-3-4-6-8(7)12(18)14(9,15)21-16-10/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate has a molecular weight of 352.14 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9a-bromo-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate is sourced from PubChem (CID 135000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).