5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid

C11H9ClN2O3 — CID 82131772

IUPAC5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(CCc2cccc(Cl)c2)o1
InChIInChI=1S/C11H9ClN2O3/c12-8-3-1-2-7(6-8)4-5-9-13-14-10(17-9)11(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyMBUHFVSPUOOLPY-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.21
Rot. Bonds4

About 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid

5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 82131772) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID82131772
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid
SMILESO=C(O)c1nnc(CCc2cccc(Cl)c2)o1
InChIInChI=1S/C11H9ClN2O3/c12-8-3-1-2-7(6-8)4-5-9-13-14-10(17-9)11(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKeyMBUHFVSPUOOLPY-UHFFFAOYSA-N
XLogP2.21
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
2-(3-chlorophenyl)ethylurea
CID 127513466
5-(2-phenoxyethyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619546
morpholin-4-yl-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]methanone
CID 110393378
3-(3-chlorophenyl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110610756
(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252939
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393516
5-[(3-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431821
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
N-[2-(3-chlorophenyl)ethyl]-3-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 110330549
3-(3-chlorophenyl)propanoate
CID 6946708

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid (CID 82131772) is 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid is O=C(O)c1nnc(CCc2cccc(Cl)c2)o1.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is MBUHFVSPUOOLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c12-8-3-1-2-7(6-8)4-5-9-13-14-10(17-9)11(15)16/h1-3,6H,4-5H2,(H,15,16).
What are the key properties of 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid?
5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethyl]-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 82131772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).