5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride

C5H3ClN2O4 — CID 163391655

IUPAC5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride
SMILESCc1onc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H3ClN2O4/c1-2-4(8(10)11)3(5(6)9)7-12-2/h1H3
InChIKeyBGJLBIKVVZRWBC-UHFFFAOYSA-N
MW190.54 g/mol
LogP1.27
Rot. Bonds2

About 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride

5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride (PubChem CID 163391655) has the molecular formula C5H3ClN2O4 and a molecular weight of 190.54 g/mol. Its IUPAC name is 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride
PubChem CID163391655
Molecular FormulaC5H3ClN2O4
Molecular Weight190.54 g/mol
Exact Mass189.98
IUPAC Name5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride
SMILESCc1onc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C5H3ClN2O4/c1-2-4(8(10)11)3(5(6)9)7-12-2/h1H3
InChIKeyBGJLBIKVVZRWBC-UHFFFAOYSA-N
XLogP1.27
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.54
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride?
The IUPAC name of 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride (CID 163391655) is 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride.
What is the SMILES notation for 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride?
The canonical SMILES for 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride is Cc1onc(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride?
The InChIKey is BGJLBIKVVZRWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O4/c1-2-4(8(10)11)3(5(6)9)7-12-2/h1H3.
What are the key properties of 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride?
5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride has a molecular weight of 190.54 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1,2-oxazole-3-carbonyl chloride is sourced from PubChem (CID 163391655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).