2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide

C6H6ClN3O4 — CID 2778373

IUPAC2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
SMILESCc1noc(NC(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C6H6ClN3O4/c1-3-5(10(12)13)6(14-9-3)8-4(11)2-7/h2H2,1H3,(H,8,11)
InChIKeyNVIXDVULTXPNDF-UHFFFAOYSA-N
MW219.58 g/mol
LogP1.07
Rot. Bonds3

About 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide

2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide (PubChem CID 2778373) has the molecular formula C6H6ClN3O4 and a molecular weight of 219.58 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
PubChem CID2778373
Molecular FormulaC6H6ClN3O4
Molecular Weight219.58 g/mol
Exact Mass219.00
IUPAC Name2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
SMILESCc1noc(NC(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C6H6ClN3O4/c1-3-5(10(12)13)6(14-9-3)8-4(11)2-7/h2H2,1H3,(H,8,11)
InChIKeyNVIXDVULTXPNDF-UHFFFAOYSA-N
XLogP1.07
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.58
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide?
The IUPAC name of 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide (CID 2778373) is 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide is Cc1noc(NC(=O)CCl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide?
The InChIKey is NVIXDVULTXPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O4/c1-3-5(10(12)13)6(14-9-3)8-4(11)2-7/h2H2,1H3,(H,8,11).
What are the key properties of 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide?
2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide has a molecular weight of 219.58 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 2778373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).