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

C9H13N3O4 — CID 20864753

IUPACN,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)c1noc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-4-11(5-2)9(13)7-8(12(14)15)6(3)16-10-7/h4-5H2,1-3H3
InChIKeyVZLAEADMFINUMU-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.37
Rot. Bonds4

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

N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (PubChem CID 20864753) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
PubChem CID20864753
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC NameN,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCCN(CC)C(=O)c1noc(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O4/c1-4-11(5-2)9(13)7-8(12(14)15)6(3)16-10-7/h4-5H2,1-3H3
InChIKeyVZLAEADMFINUMU-UHFFFAOYSA-N
XLogP1.37
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
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 N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The IUPAC name of N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (CID 20864753) is N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is CCN(CC)C(=O)c1noc(C)c1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The InChIKey is VZLAEADMFINUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-4-11(5-2)9(13)7-8(12(14)15)6(3)16-10-7/h4-5H2,1-3H3.
What are the key properties of N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide has a molecular weight of 227.22 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).