5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

C10H13N3O5 — CID 20864738

IUPAC5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c1-6-9(13(15)16)8(12-18-6)10(14)11-5-7-3-2-4-17-7/h7H,2-5H2,1H3,(H,11,14)
InChIKeyAAXGVIANSJNQLQ-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.80
Rot. Bonds4

About 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 20864738) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID20864738
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NCC2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c1-6-9(13(15)16)8(12-18-6)10(14)11-5-7-3-2-4-17-7/h7H,2-5H2,1H3,(H,11,14)
InChIKeyAAXGVIANSJNQLQ-UHFFFAOYSA-N
XLogP0.80
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide (CID 20864738) is 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)NCC2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is AAXGVIANSJNQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-6-9(13(15)16)8(12-18-6)10(14)11-5-7-3-2-4-17-7/h7H,2-5H2,1H3,(H,11,14).
What are the key properties of 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide?
5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 255.23 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).