5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide

C8H11N3O4 — CID 20864748

IUPAC5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-4(2)9-8(12)6-7(11(13)14)5(3)15-10-6/h4H,1-3H3,(H,9,12)
InChIKeyOTXQDIZQDZHXQD-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.03
Rot. Bonds3

About 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide

5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 20864748) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide
PubChem CID20864748
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-4(2)9-8(12)6-7(11(13)14)5(3)15-10-6/h4H,1-3H3,(H,9,12)
InChIKeyOTXQDIZQDZHXQD-UHFFFAOYSA-N
XLogP1.03
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.03
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 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide (CID 20864748) is 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)NC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is OTXQDIZQDZHXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4(2)9-8(12)6-7(11(13)14)5(3)15-10-6/h4H,1-3H3,(H,9,12).
What are the key properties of 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide?
5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 213.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-propan-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).