ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate

C13H17Br2NO3 — CID 67530985

IUPACethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2(Br)CCCCC2)c1CBr
InChIInChI=1S/C13H17Br2NO3/c1-2-18-12(17)10-9(8-14)11(16-19-10)13(15)6-4-3-5-7-13/h2-8H2,1H3
InChIKeyQSVQSQZRUJNWSH-UHFFFAOYSA-N
MW395.09 g/mol
LogP4.30
Rot. Bonds4

About ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate

ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate (PubChem CID 67530985) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate
PubChem CID67530985
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Nameethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1onc(C2(Br)CCCCC2)c1CBr
InChIInChI=1S/C13H17Br2NO3/c1-2-18-12(17)10-9(8-14)11(16-19-10)13(15)6-4-3-5-7-13/h2-8H2,1H3
InChIKeyQSVQSQZRUJNWSH-UHFFFAOYSA-N
XLogP4.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 54.30
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 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate (CID 67530985) is ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate is CCOC(=O)c1onc(C2(Br)CCCCC2)c1CBr.
What is the InChIKey of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate?
The InChIKey is QSVQSQZRUJNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-2-18-12(17)10-9(8-14)11(16-19-10)13(15)6-4-3-5-7-13/h2-8H2,1H3.
What are the key properties of ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate?
ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate has a molecular weight of 395.09 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67530985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).