2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole

C12H12BrNO — CID 66459218

IUPAC2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
SMILESBrC(Cc1nc2ccccc2o1)C1CC1
InChIInChI=1S/C12H12BrNO/c13-9(8-5-6-8)7-12-14-10-3-1-2-4-11(10)15-12/h1-4,8-9H,5-7H2
InChIKeyWTRKLWREEWZZHW-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.54
Rot. Bonds3

About 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole

2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole (PubChem CID 66459218) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
PubChem CID66459218
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
SMILESBrC(Cc1nc2ccccc2o1)C1CC1
InChIInChI=1S/C12H12BrNO/c13-9(8-5-6-8)7-12-14-10-3-1-2-4-11(10)15-12/h1-4,8-9H,5-7H2
InChIKeyWTRKLWREEWZZHW-UHFFFAOYSA-N
XLogP3.54
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-cyclooctylethanol
CID 66460866
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-(2-bromo-4,4-dimethylpentyl)-1,3-benzoxazole
CID 66461437
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole
CID 66460338
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(2-piperidin-3-ylpropyl)-1,3-benzoxazole
CID 81046144
2-[2-bromo-2-(3-chlorothiophen-2-yl)ethyl]-1,3-benzoxazole
CID 80641088
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-[2-bromo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-benzoxazole
CID 66461842

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole?
The IUPAC name of 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole (CID 66459218) is 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole is BrC(Cc1nc2ccccc2o1)C1CC1.
What is the InChIKey of 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole?
The InChIKey is WTRKLWREEWZZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-9(8-5-6-8)7-12-14-10-3-1-2-4-11(10)15-12/h1-4,8-9H,5-7H2.
What are the key properties of 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole?
2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole has a molecular weight of 266.14 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole is sourced from PubChem (CID 66459218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).