ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate

C12H16BrNO3 — CID 42632086

IUPACethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)c1onc2c1CCCCCC2Br
InChIInChI=1S/C12H16BrNO3/c1-2-16-12(15)11-8-6-4-3-5-7-9(13)10(8)14-17-11/h9H,2-7H2,1H3
InChIKeyNUCMANHXACCMMG-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.40
Rot. Bonds2

About ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate

ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate (PubChem CID 42632086) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate
PubChem CID42632086
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Nameethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)c1onc2c1CCCCCC2Br
InChIInChI=1S/C12H16BrNO3/c1-2-16-12(15)11-8-6-4-3-5-7-9(13)10(8)14-17-11/h9H,2-7H2,1H3
InChIKeyNUCMANHXACCMMG-UHFFFAOYSA-N
XLogP3.40
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate (CID 42632086) is ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate is CCOC(=O)c1onc2c1CCCCCC2Br.
What is the InChIKey of ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate?
The InChIKey is NUCMANHXACCMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-16-12(15)11-8-6-4-3-5-7-9(13)10(8)14-17-11/h9H,2-7H2,1H3.
What are the key properties of ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate?
ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate has a molecular weight of 302.17 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-4,5,6,7,8,9-hexahydrocycloocta[c][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 42632086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).