2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile

C5H3N3O — CID 12631472

IUPAC2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=N/O
InChIInChI=1S/C5H3N3O/c6-3-5(4-7)1-2-8-9/h1-2,9H/b8-2+
InChIKeyRFNNCAIEQVOHDT-KRXBUXKQSA-N
MW121.10 g/mol
LogP0.42
Rot. Bonds1

About 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile

2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile (PubChem CID 12631472) has the molecular formula C5H3N3O and a molecular weight of 121.10 g/mol. Its IUPAC name is 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
PubChem CID12631472
Molecular FormulaC5H3N3O
Molecular Weight121.10 g/mol
Exact Mass121.03
IUPAC Name2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
SMILESN#CC(C#N)=C/C=N/O
InChIInChI=1S/C5H3N3O/c6-3-5(4-7)1-2-8-9/h1-2,9H/b8-2+
InChIKeyRFNNCAIEQVOHDT-KRXBUXKQSA-N
XLogP0.42
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.10
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile (CID 12631472) is 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile is N#CC(C#N)=C/C=N/O.
What is the InChIKey of 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile?
The InChIKey is RFNNCAIEQVOHDT-KRXBUXKQSA-N. The full InChI is InChI=1S/C5H3N3O/c6-3-5(4-7)1-2-8-9/h1-2,9H/b8-2+.
What are the key properties of 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile?
2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile has a molecular weight of 121.10 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile is sourced from PubChem (CID 12631472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).