2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole

C13H14ClNO2 — CID 66460338

IUPAC2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole
SMILESClC(Cc1nc2ccccc2o1)C1CCOC1
InChIInChI=1S/C13H14ClNO2/c14-10(9-5-6-16-8-9)7-13-15-11-3-1-2-4-12(11)17-13/h1-4,9-10H,5-8H2
InChIKeySOSDZXFRGYPVAU-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.01
Rot. Bonds3

About 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole

2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole (PubChem CID 66460338) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole
PubChem CID66460338
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole
SMILESClC(Cc1nc2ccccc2o1)C1CCOC1
InChIInChI=1S/C13H14ClNO2/c14-10(9-5-6-16-8-9)7-13-15-11-3-1-2-4-12(11)17-13/h1-4,9-10H,5-8H2
InChIKeySOSDZXFRGYPVAU-UHFFFAOYSA-N
XLogP3.01
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-cyclopropylethyl)-1,3-benzoxazole
CID 66459218
2-(1,3-benzoxazol-2-yl)-1-(oxan-4-yl)ethanone
CID 62905162
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(2-piperidin-3-ylpropyl)-1,3-benzoxazole
CID 81046144
3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
CID 63016850
2-[2-chloro-2-(4,5-dimethylthiophen-2-yl)ethyl]-1,3-benzoxazole
CID 66461542
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-[2-chloro-2-(2,3-dichlorophenyl)ethyl]-1,3-benzoxazole
CID 66461337
2-(2-chlorononyl)-1,3-benzoxazole
CID 66460738
2-(1,3-benzoxazol-2-yl)-1-(2,2-dimethylcyclopropyl)ethanol
CID 107003662

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole (CID 66460338) is 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole is ClC(Cc1nc2ccccc2o1)C1CCOC1.
What is the InChIKey of 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole?
The InChIKey is SOSDZXFRGYPVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-10(9-5-6-16-8-9)7-13-15-11-3-1-2-4-12(11)17-13/h1-4,9-10H,5-8H2.
What are the key properties of 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole?
2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole has a molecular weight of 251.71 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(oxolan-3-yl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66460338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).