6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one

C17H22BrNO2 — CID 65020555

IUPAC6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Br)C3CCCCCCC3)ccc21
InChIInChI=1S/C17H22BrNO2/c1-19-14-10-9-13(11-15(14)21-17(19)20)16(18)12-7-5-3-2-4-6-8-12/h9-12,16H,2-8H2,1H3
InChIKeyFKPVEBDZRZGLNN-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.93
Rot. Bonds2

About 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one

6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 65020555) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID65020555
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(Br)C3CCCCCCC3)ccc21
InChIInChI=1S/C17H22BrNO2/c1-19-14-10-9-13(11-15(14)21-17(19)20)16(18)12-7-5-3-2-4-6-8-12/h9-12,16H,2-8H2,1H3
InChIKeyFKPVEBDZRZGLNN-UHFFFAOYSA-N
XLogP4.93
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[bromo(cyclooctyl)methyl]-3-methyl-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-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096
6-(1-amino-3-cyclohexylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62273475
6-[bromo(dimethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116915103
6-[hydroxy(piperidin-4-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299129
6-(1-bromo-2-ethylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 62298969
6-[2-cyclopropyl-1-(propylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 83149805
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932681
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510
6-[ethylamino(oxan-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300021
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65157893

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 65020555) is 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(Br)C3CCCCCCC3)ccc21.
What is the InChIKey of 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is FKPVEBDZRZGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-19-14-10-9-13(11-15(14)21-17(19)20)16(18)12-7-5-3-2-4-6-8-12/h9-12,16H,2-8H2,1H3.
What are the key properties of 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one?
6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 352.27 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(cyclooctyl)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 65020555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).