6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one

C16H20BrNO2 — CID 63441549

IUPAC6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)CCC3CCCCC3)cc2o1
InChIInChI=1S/C16H20BrNO2/c17-13(8-6-11-4-2-1-3-5-11)12-7-9-14-15(10-12)20-16(19)18-14/h7,9-11,13H,1-6,8H2,(H,18,19)
InChIKeyUNCQYOBUNCSDMN-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.92
Rot. Bonds4

About 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one

6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 63441549) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one
PubChem CID63441549
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(Br)CCC3CCCCC3)cc2o1
InChIInChI=1S/C16H20BrNO2/c17-13(8-6-11-4-2-1-3-5-11)12-7-9-14-15(10-12)20-16(19)18-14/h7,9-11,13H,1-6,8H2,(H,18,19)
InChIKeyUNCQYOBUNCSDMN-UHFFFAOYSA-N
XLogP4.92
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(1-bromo-3-cyclohexylpropyl)-3H-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-(3-cyclohexyl-1-hydroxypropyl)-3H-1,3-benzoxazol-2-one
CID 61089171
6-(1-bromo-2,2-dicyclopropylethyl)-3H-1,3-benzoxazol-2-one
CID 112745106
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
5-(1-bromo-3-cyclopentylpropyl)-1,3-dimethylbenzimidazol-2-one
CID 63444229
6-[chloro(oxan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 62214454
6-[1-bromo-2-(2-chlorophenyl)ethyl]-3H-1,3-benzoxazol-2-one
CID 61097559
6-[amino(pyrrolidin-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116935441
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[chloro-(2-methylcyclopentyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107182047
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one (CID 63441549) is 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(Br)CCC3CCCCC3)cc2o1.
What is the InChIKey of 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is UNCQYOBUNCSDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-13(8-6-11-4-2-1-3-5-11)12-7-9-14-15(10-12)20-16(19)18-14/h7,9-11,13H,1-6,8H2,(H,18,19).
What are the key properties of 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one?
6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 338.25 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-3-cyclohexylpropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 63441549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).