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

C15H20BrNO2 — CID 55197474

IUPAC6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCCCCC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C15H20BrNO2/c1-3-5-6-7-12(16)11-8-9-13-14(10-11)19-15(18)17(13)4-2/h8-10,12H,3-7H2,1-2H3
InChIKeySXGWUTKUWAGVPB-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.63
Rot. Bonds6

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

6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 55197474) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID55197474
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCCCCC(Br)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C15H20BrNO2/c1-3-5-6-7-12(16)11-8-9-13-14(10-11)19-15(18)17(13)4-2/h8-10,12H,3-7H2,1-2H3
InChIKeySXGWUTKUWAGVPB-UHFFFAOYSA-N
XLogP4.63
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.63
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'}

Analyze 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-bromooctyl)-3-ethyl-1,3-benzoxazol-2-one
CID 63444181
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
3-ethyl-6-[1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62298463
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
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-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one (CID 55197474) is 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one is CCCCCC(Br)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is SXGWUTKUWAGVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-5-6-7-12(16)11-8-9-13-14(10-11)19-15(18)17(13)4-2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one?
6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 326.23 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 55197474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).