3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid

C12H11NO3 — CID 96610767

IUPAC3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1ccccc1Cc1cc(C(=O)O)on1
InChIInChI=1S/C12H11NO3/c1-8-4-2-3-5-9(8)6-10-7-11(12(14)15)16-13-10/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyFJSOPHSBCDMDDU-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.27
Rot. Bonds3

About 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid

3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 96610767) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
PubChem CID96610767
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1ccccc1Cc1cc(C(=O)O)on1
InChIInChI=1S/C12H11NO3/c1-8-4-2-3-5-9(8)6-10-7-11(12(14)15)16-13-10/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyFJSOPHSBCDMDDU-UHFFFAOYSA-N
XLogP2.27
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxylic acid
CID 96618745
4-[(2-methylphenyl)methyl]furan-2-carboxylic acid
CID 84723847
3-[(3-hydroxyphenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96609565
3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carboxylic acid
CID 96607582
3-(acetamidomethyl)-1,2-oxazole-5-carboxylic acid
CID 167721826
2-(2-methylphenyl)acetic acid
CID 67440217
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
3-(phenylmethoxycarbonylaminomethyl)-1,2-oxazole-5-carboxylic acid
CID 167722476
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-imidazole-4-carboxylic acid
CID 136991715
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-benzyl-4-methylbenzoic acid
CID 22349488

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid (CID 96610767) is 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid is Cc1ccccc1Cc1cc(C(=O)O)on1.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is FJSOPHSBCDMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-4-2-3-5-9(8)6-10-7-11(12(14)15)16-13-10/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid?
3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 96610767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).