2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid

C6H7NO4 — CID 42953448

IUPAC2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid
SMILESCC1=NOC(=O)C1CC(=O)O
InChIInChI=1S/C6H7NO4/c1-3-4(2-5(8)9)6(10)11-7-3/h4H,2H2,1H3,(H,8,9)
InChIKeyZPCMDJHCJUQSQQ-UHFFFAOYSA-N
MW157.12 g/mol
LogP0.01
Rot. Bonds2

About 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid

2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid (PubChem CID 42953448) has the molecular formula C6H7NO4 and a molecular weight of 157.12 g/mol. Its IUPAC name is 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid
PubChem CID42953448
Molecular FormulaC6H7NO4
Molecular Weight157.12 g/mol
Exact Mass157.04
IUPAC Name2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid
SMILESCC1=NOC(=O)C1CC(=O)O
InChIInChI=1S/C6H7NO4/c1-3-4(2-5(8)9)6(10)11-7-3/h4H,2H2,1H3,(H,8,9)
InChIKeyZPCMDJHCJUQSQQ-UHFFFAOYSA-N
XLogP0.01
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.12
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid?
The IUPAC name of 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid (CID 42953448) is 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid is CC1=NOC(=O)C1CC(=O)O.
What is the InChIKey of 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid?
The InChIKey is ZPCMDJHCJUQSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO4/c1-3-4(2-5(8)9)6(10)11-7-3/h4H,2H2,1H3,(H,8,9).
What are the key properties of 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid?
2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid has a molecular weight of 157.12 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-oxo-4H-1,2-oxazol-4-yl)acetic acid is sourced from PubChem (CID 42953448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).