4,5-dimethyl-1,2-oxazole-3-carboxylate

C6H6NO3- — CID 7018551

IUPAC4,5-dimethyl-1,2-oxazole-3-carboxylate
SMILESCc1onc(C(=O)[O-])c1C
InChIInChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)/p-1
InChIKeyKLPASEZGNSBTBD-UHFFFAOYSA-M
MW140.12 g/mol
LogP-0.35
Rot. Bonds1

About 4,5-dimethyl-1,2-oxazole-3-carboxylate

4,5-dimethyl-1,2-oxazole-3-carboxylate (PubChem CID 7018551) has the molecular formula C6H6NO3- and a molecular weight of 140.12 g/mol. Its IUPAC name is 4,5-dimethyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name4,5-dimethyl-1,2-oxazole-3-carboxylate
PubChem CID7018551
Molecular FormulaC6H6NO3-
Molecular Weight140.12 g/mol
Exact Mass140.04
IUPAC Name4,5-dimethyl-1,2-oxazole-3-carboxylate
SMILESCc1onc(C(=O)[O-])c1C
InChIInChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)/p-1
InChIKeyKLPASEZGNSBTBD-UHFFFAOYSA-M
XLogP-0.35
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.12
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-1,2-oxazole-3-carboxylic acid
CID 7018552
5-tert-butyl-4-methyl-1,2-oxazole-3-carboxylate
CID 56924170
N-tert-butyl-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110855367
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
3,4,5-trimethyl-1,2-oxazole
CID 25375
3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 110836475
2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 110836460
(E)-3-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoate
CID 7063565
5-methyl-1,2-oxazole-3,4-dicarboxamide
CID 1489841
N-(4-acetylphenyl)-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 110861160
3-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)-methylamino]-3-methylbutanoic acid
CID 110836473
N-(3,4-dimethylphenyl)-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19589954

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,2-oxazole-3-carboxylate?
The IUPAC name of 4,5-dimethyl-1,2-oxazole-3-carboxylate (CID 7018551) is 4,5-dimethyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for 4,5-dimethyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for 4,5-dimethyl-1,2-oxazole-3-carboxylate is Cc1onc(C(=O)[O-])c1C.
What is the InChIKey of 4,5-dimethyl-1,2-oxazole-3-carboxylate?
The InChIKey is KLPASEZGNSBTBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)/p-1.
What are the key properties of 4,5-dimethyl-1,2-oxazole-3-carboxylate?
4,5-dimethyl-1,2-oxazole-3-carboxylate has a molecular weight of 140.12 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 7018551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).