6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

C15H18BrNO3 — CID 114826967

IUPAC6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Br)C3COC(C)C3)ccc21
InChIInChI=1S/C15H18BrNO3/c1-3-17-12-5-4-10(7-13(12)20-15(17)18)14(16)11-6-9(2)19-8-11/h4-5,7,9,11,14H,3,6,8H2,1-2H3
InChIKeyQNGWHLCGKUNRCL-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.48
Rot. Bonds3

About 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one

6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 114826967) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID114826967
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(Br)C3COC(C)C3)ccc21
InChIInChI=1S/C15H18BrNO3/c1-3-17-12-5-4-10(7-13(12)20-15(17)18)14(16)11-6-9(2)19-8-11/h4-5,7,9,11,14H,3,6,8H2,1-2H3
InChIKeyQNGWHLCGKUNRCL-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
6-(1-chloro-2-cyclopropylpropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 83148970
6-[cyclopropyl(methylamino)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298981
6-(1-bromo-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62679611
6-[bromo-(4-iodophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 63444087
6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
CID 55197474
6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
CID 114876162
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62907110
6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
CID 63444181
6-[2-cyclopropyl-1-(propylamino)ethyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300740

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one (CID 114826967) is 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(Br)C3COC(C)C3)ccc21.
What is the InChIKey of 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is QNGWHLCGKUNRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-3-17-12-5-4-10(7-13(12)20-15(17)18)14(16)11-6-9(2)19-8-11/h4-5,7,9,11,14H,3,6,8H2,1-2H3.
What are the key properties of 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one?
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 340.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 114826967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).