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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Related Compounds

N,N,3-triethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 51073384
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
5-ethyl-4-nitro-1,2-oxazole-3-carboxylic acid
CID 83817517
N,N-dimethyl-2-(5-methyl-4-nitro-1,2-oxazol-3-yl)ethenamine
CID 57362090
N-ethyl-N-(3-hydroxypropyl)-5-nitrofuran-2-carboxamide
CID 113339443
5-methyl-3-[(E)-4-methylpent-1-enyl]-4-nitro-1,2-oxazole
CID 16773137
4-chloro-N,N-diethyl-1,5-dimethylpyrazole-3-carboxamide
CID 4770956
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
CID 78971101
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-ethyl-4-(methoxymethyl)-5-methyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 74233377
methyl 5-(diethylcarbamoyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 15066157
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306

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).