(E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide

C8H13N3O4 — CID 94621715

IUPAC(E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide
SMILESCC/C(=C\C(=N\O)C(N)=O)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)/b6-4+,10-7-/t5-/m1/s1
InChIKeyMZAGXDHQGXUDDX-FGCOBAPNSA-N
MW215.21 g/mol
LogP0.30
Rot. Bonds5

About (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide

(E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide (PubChem CID 94621715) has the molecular formula C8H13N3O4 and a molecular weight of 215.21 g/mol. Its IUPAC name is (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide.

Molecular Properties

Compound Name(E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide
PubChem CID94621715
Molecular FormulaC8H13N3O4
Molecular Weight215.21 g/mol
Exact Mass215.09
IUPAC Name(E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide
SMILESCC/C(=C\C(=N\O)C(N)=O)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)/b6-4+,10-7-/t5-/m1/s1
InChIKeyMZAGXDHQGXUDDX-FGCOBAPNSA-N
XLogP0.30
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide?
The IUPAC name of (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide (CID 94621715) is (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide.
What is the SMILES notation for (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide?
The canonical SMILES for (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide is CC/C(=C\C(=N\O)C(N)=O)[C@@H](C)[N+](=O)[O-].
What is the InChIKey of (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide?
The InChIKey is MZAGXDHQGXUDDX-FGCOBAPNSA-N. The full InChI is InChI=1S/C8H13N3O4/c1-3-6(5(2)11(14)15)4-7(10-13)8(9)12/h4-5,13H,3H2,1-2H3,(H2,9,12)/b6-4+,10-7-/t5-/m1/s1.
What are the key properties of (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide?
(E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide has a molecular weight of 215.21 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z,5R)-4-ethyl-2-hydroxyimino-5-nitrohex-3-enamide is sourced from PubChem (CID 94621715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).