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

C15H12BrNO6 — CID 134999871

IUPACethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2(Br)C(=O)c3cccc(OC)c3C(=O)C12
InChIInChI=1S/C15H12BrNO6/c1-3-22-14(20)11-10-12(18)9-7(5-4-6-8(9)21-2)13(19)15(10,16)23-17-11/h4-6,10H,3H2,1-2H3
InChIKeyJXIDMDFWYGQOFO-UHFFFAOYSA-N
MW382.17 g/mol
LogP1.73
Rot. Bonds3

About ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate

ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate (PubChem CID 134999871) has the molecular formula C15H12BrNO6 and a molecular weight of 382.17 g/mol. Its IUPAC name is ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
PubChem CID134999871
Molecular FormulaC15H12BrNO6
Molecular Weight382.17 g/mol
Exact Mass380.98
IUPAC Nameethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC2(Br)C(=O)c3cccc(OC)c3C(=O)C12
InChIInChI=1S/C15H12BrNO6/c1-3-22-14(20)11-10-12(18)9-7(5-4-6-8(9)21-2)13(19)15(10,16)23-17-11/h4-6,10H,3H2,1-2H3
InChIKeyJXIDMDFWYGQOFO-UHFFFAOYSA-N
XLogP1.73
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.17
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
The IUPAC name of ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate (CID 134999871) is ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate is CCOC(=O)C1=NOC2(Br)C(=O)c3cccc(OC)c3C(=O)C12.
What is the InChIKey of ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
The InChIKey is JXIDMDFWYGQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO6/c1-3-22-14(20)11-10-12(18)9-7(5-4-6-8(9)21-2)13(19)15(10,16)23-17-11/h4-6,10H,3H2,1-2H3.
What are the key properties of ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate?
ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate has a molecular weight of 382.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9a-bromo-5-methoxy-4,9-dioxo-3aH-benzo[f][1,2]benzoxazole-3-carboxylate is sourced from PubChem (CID 134999871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).