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

C8H7N3O4 — CID 162666797

IUPAC5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide
SMILESC#CCNC(=O)c1noc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O4/c1-3-4-9-8(12)6-7(11(13)14)5(2)15-10-6/h1H,4H2,2H3,(H,9,12)
InChIKeyCDKAWFTZOAVFMM-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.25
Rot. Bonds3

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

5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide (PubChem CID 162666797) has the molecular formula C8H7N3O4 and a molecular weight of 209.16 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide
PubChem CID162666797
Molecular FormulaC8H7N3O4
Molecular Weight209.16 g/mol
Exact Mass209.04
IUPAC Name5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide
SMILESC#CCNC(=O)c1noc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O4/c1-3-4-9-8(12)6-7(11(13)14)5(2)15-10-6/h1H,4H2,2H3,(H,9,12)
InChIKeyCDKAWFTZOAVFMM-UHFFFAOYSA-N
XLogP0.25
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,6-Dimethylpiperidino)(5-methyl-4-nitro-3-isoxazolyl)methanone
CID 12004924
N-cyclopentyl-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16188048
4-[(5-Methyl-4-nitroisoxazol-3-yl)carbonyl]morpholine
CID 16188083
N-cyclohexyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864741
N-cyclohexyl-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 16188049
1-[4-(5-Methyl-4-nitro-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 57401199
N,N,5-trimethyl-4-nitro-1,2-oxazole-3-carboxamide
CID 162645327
4-amino-N,N-dimethyl-5-(trifluoromethyl)-1,2-oxazole-3-carboxamide
CID 70431346
5-Methyl-4-nitro-N-[(oxolan-2-YL)methyl]-1,2-oxazole-3-carboxamide
CID 20864738
4-Methyl-1-(5-methyl-4-nitro-1,2-oxazole-3-carbonyl)piperidine
CID 20864739
N-cyclopentyl-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
CID 20864740
1-(5-Methyl-4-nitro-1,2-oxazole-3-carbonyl)azepane
CID 20864745

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide (CID 162666797) is 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide is C#CCNC(=O)c1noc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide?
The InChIKey is CDKAWFTZOAVFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4/c1-3-4-9-8(12)6-7(11(13)14)5(2)15-10-6/h1H,4H2,2H3,(H,9,12).
What are the key properties of 5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide?
5-methyl-4-nitro-N-prop-2-ynyl-1,2-oxazole-3-carboxamide has a molecular weight of 209.16 g/mol, XLogP of 0.25, 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-prop-2-ynyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162666797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).