6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one

C17H24BrNO2 — CID 63444181

IUPAC6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCCCCCCC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C17H24BrNO2/c1-3-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19(15)4-2/h10-12,14H,3-9H2,1-2H3
InChIKeyMOOQJFLQHSFGGC-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.41
Rot. Bonds8

About 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one

6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 63444181) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID63444181
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCCCCCCC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C17H24BrNO2/c1-3-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19(15)4-2/h10-12,14H,3-9H2,1-2H3
InChIKeyMOOQJFLQHSFGGC-UHFFFAOYSA-N
XLogP5.41
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
CID 55197474
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-(1-bromo-3-methylpentyl)-3-ethyl-1,3-benzoxazol-2-one
CID 114876162
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-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
3-ethyl-6-[1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62298463
6-(1-amino-2,2-dimethylbutyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62677655
6-[2,2-dimethyl-1-(methylamino)propyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62298459
3-ethyl-6-[2-ethyl-1-(methylamino)butyl]-1,3-benzoxazol-2-one
CID 62300737
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967
3-ethyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 55053835

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one (CID 63444181) is 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one is CCCCCCCC(Br)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is MOOQJFLQHSFGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-5-6-7-8-9-14(18)13-10-11-15-16(12-13)21-17(20)19(15)4-2/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one?
6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 354.29 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63444181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).