3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole

C11H12ClNO — CID 39097321

IUPAC3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole
SMILESCCc1ccc2onc(CCCl)c2c1
InChIInChI=1S/C11H12ClNO/c1-2-8-3-4-11-9(7-8)10(5-6-12)13-14-11/h3-4,7H,2,5-6H2,1H3
InChIKeyGLOFMFFXCOIDRI-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.17
Rot. Bonds3

About 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole

3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole (PubChem CID 39097321) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole
PubChem CID39097321
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole
SMILESCCc1ccc2onc(CCCl)c2c1
InChIInChI=1S/C11H12ClNO/c1-2-8-3-4-11-9(7-8)10(5-6-12)13-14-11/h3-4,7H,2,5-6H2,1H3
InChIKeyGLOFMFFXCOIDRI-UHFFFAOYSA-N
XLogP3.17
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.17
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

5-ethyl-3-methyl-1,2-benzoxazole
CID 70293590
ethane;5-ethyl-1,2-benzoxazol-3-amine
CID 143324107
5-chloro-3-propyl-1,2-benzoxazole
CID 177441430
2-(3-ethyl-1,2-benzoxazol-5-yl)acetic acid
CID 105457087
3-ethyl-N-methyl-1,2-benzoxazol-5-amine
CID 166648258
ethane;6-ethyl-1,2-benzoxazol-3-amine
CID 143545769
(3-methyl-1,2-benzoxazol-5-yl)methanol
CID 84651532
(5-methyl-1,2-benzoxazol-3-yl)methanol
CID 119083461
3-(3-ethyl-1,2-benzoxazol-6-yl)propanoic acid
CID 105473714
2-[5-(2-methylpropoxy)-1,2-benzoxazol-3-yl]ethanethiol
CID 39097940
3-(bromomethyl)-1,2-benzoxazol-5-ol
CID 119090322
3-(2-bromoethyl)-5-chloro-6-methyl-1,2-benzoxazole
CID 39097570

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole?
The IUPAC name of 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole (CID 39097321) is 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole.
What is the SMILES notation for 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole?
The canonical SMILES for 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole is CCc1ccc2onc(CCCl)c2c1.
What is the InChIKey of 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole?
The InChIKey is GLOFMFFXCOIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-8-3-4-11-9(7-8)10(5-6-12)13-14-11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole?
3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole has a molecular weight of 209.68 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-5-ethyl-1,2-benzoxazole is sourced from PubChem (CID 39097321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).