5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid

C10H8N2O3 — CID 39240671

IUPAC5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1cccc(-c2nnc(C(=O)O)o2)c1
InChIInChI=1S/C10H8N2O3/c1-6-3-2-4-7(5-6)8-11-12-9(15-8)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyMDRBLWLAGHFUMK-UHFFFAOYSA-N
MW204.18 g/mol
LogP1.74
Rot. Bonds2

About 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid

5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid (PubChem CID 39240671) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
PubChem CID39240671
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid
SMILESCc1cccc(-c2nnc(C(=O)O)o2)c1
InChIInChI=1S/C10H8N2O3/c1-6-3-2-4-7(5-6)8-11-12-9(15-8)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyMDRBLWLAGHFUMK-UHFFFAOYSA-N
XLogP1.74
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 69195393
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]acetic acid
CID 43352231
methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 110319437
2-(3-methylphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 872987
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
1-(3-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 46387996
2-methyl-N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 16854752
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
N-ethyl-N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134063386

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid?
The IUPAC name of 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid (CID 39240671) is 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid?
The canonical SMILES for 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid is Cc1cccc(-c2nnc(C(=O)O)o2)c1.
What is the InChIKey of 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid?
The InChIKey is MDRBLWLAGHFUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-6-3-2-4-7(5-6)8-11-12-9(15-8)10(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid?
5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1,3,4-oxadiazole-2-carboxylic acid is sourced from PubChem (CID 39240671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).