2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid

C8H10N2O5 — CID 83886237

IUPAC2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
SMILESCc1noc(CC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O5/c1-4(8(11)12)3-6-7(10(13)14)5(2)9-15-6/h4H,3H2,1-2H3,(H,11,12)
InChIKeyRZCJVORUEPBIMF-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.15
Rot. Bonds4

About 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid

2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid (PubChem CID 83886237) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
PubChem CID83886237
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
SMILESCc1noc(CC(C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O5/c1-4(8(11)12)3-6-7(10(13)14)5(2)9-15-6/h4H,3H2,1-2H3,(H,11,12)
InChIKeyRZCJVORUEPBIMF-UHFFFAOYSA-N
XLogP1.15
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid (CID 83886237) is 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid is Cc1noc(CC(C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid?
The InChIKey is RZCJVORUEPBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c1-4(8(11)12)3-6-7(10(13)14)5(2)9-15-6/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid?
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid has a molecular weight of 214.18 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid is sourced from PubChem (CID 83886237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).