(2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide

C8H12N6O4 — CID 88752050

IUPAC(2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H12N6O4/c1-8(2,5(12-16)6(15)9-3)13-4-10-7(11-13)14(17)18/h4,16H,1-3H3,(H,9,15)/b12-5-
InChIKeyOTYCEWWPLUQVJJ-XGICHPGQSA-N
MW256.22 g/mol
LogP-0.50
Rot. Bonds4

About (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide

(2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 88752050) has the molecular formula C8H12N6O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID88752050
Molecular FormulaC8H12N6O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name(2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESCNC(=O)/C(=N/O)C(C)(C)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C8H12N6O4/c1-8(2,5(12-16)6(15)9-3)13-4-10-7(11-13)14(17)18/h4,16H,1-3H3,(H,9,15)/b12-5-
InChIKeyOTYCEWWPLUQVJJ-XGICHPGQSA-N
XLogP-0.50
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 88752050) is (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide is CNC(=O)/C(=N/O)C(C)(C)n1cnc([N+](=O)[O-])n1.
What is the InChIKey of (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is OTYCEWWPLUQVJJ-XGICHPGQSA-N. The full InChI is InChI=1S/C8H12N6O4/c1-8(2,5(12-16)6(15)9-3)13-4-10-7(11-13)14(17)18/h4,16H,1-3H3,(H,9,15)/b12-5-.
What are the key properties of (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide?
(2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 256.22 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N,3-dimethyl-3-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 88752050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).