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

C10H7ClN2O3 — CID 96592622

IUPAC3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccccc2Cl)no1
InChIInChI=1S/C10H7ClN2O3/c11-7-4-2-1-3-6(7)5-8-12-9(10(14)15)16-13-8/h1-4H,5H2,(H,14,15)
InChIKeyCOKBITHKBBNOEF-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.01
Rot. Bonds3

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

3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid (PubChem CID 96592622) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
PubChem CID96592622
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccccc2Cl)no1
InChIInChI=1S/C10H7ClN2O3/c11-7-4-2-1-3-6(7)5-8-12-9(10(14)15)16-13-8/h1-4H,5H2,(H,14,15)
InChIKeyCOKBITHKBBNOEF-UHFFFAOYSA-N
XLogP2.01
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813444
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349638
(2S)-2-amino-N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120834323
1-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63346765
methyl 1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79733484
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63344609
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349683
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine
CID 65465196
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 119947681
3-benzyl-1,2,4-oxadiazole-5-carboxamide
CID 151177709
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105696
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 106950155

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid (CID 96592622) is 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid is O=C(O)c1nc(Cc2ccccc2Cl)no1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
The InChIKey is COKBITHKBBNOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-7-4-2-1-3-6(7)5-8-12-9(10(14)15)16-13-8/h1-4H,5H2,(H,14,15).
What are the key properties of 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid?
3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid has a molecular weight of 238.63 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxylic acid is sourced from PubChem (CID 96592622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).