methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate

C11H14BrNO3 — CID 15778000

IUPACmethyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2(Br)CCCCC2)n1
InChIInChI=1S/C11H14BrNO3/c1-15-9(14)8-7-16-10(13-8)11(12)5-3-2-4-6-11/h7H,2-6H2,1H3
InChIKeyKHZUQDIIBHJCRQ-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.02
Rot. Bonds2

About methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate

methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate (PubChem CID 15778000) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
PubChem CID15778000
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2(Br)CCCCC2)n1
InChIInChI=1S/C11H14BrNO3/c1-15-9(14)8-7-16-10(13-8)11(12)5-3-2-4-6-11/h7H,2-6H2,1H3
InChIKeyKHZUQDIIBHJCRQ-UHFFFAOYSA-N
XLogP3.02
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.02
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 methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate (CID 15778000) is methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C2(Br)CCCCC2)n1.
What is the InChIKey of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
The InChIKey is KHZUQDIIBHJCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-15-9(14)8-7-16-10(13-8)11(12)5-3-2-4-6-11/h7H,2-6H2,1H3.
What are the key properties of methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate?
methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate has a molecular weight of 288.14 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromocyclohexyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 15778000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).