(NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine

C6H13N3O2 — CID 135513617

IUPAC(NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(CN(C)C)=N/O
InChIInChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3/b7-5+,8-6+
InChIKeyDOEFUIMTXWAGKN-KQQUZDAGSA-N
MW159.19 g/mol
LogP0.23
Rot. Bonds3

About (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine

(NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine (PubChem CID 135513617) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
PubChem CID135513617
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name(NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(CN(C)C)=N/O
InChIInChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3/b7-5+,8-6+
InChIKeyDOEFUIMTXWAGKN-KQQUZDAGSA-N
XLogP0.23
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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'}

Analyze (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine (CID 135513617) is (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine is CC(=N\O)/C(CN(C)C)=N/O.
What is the InChIKey of (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
The InChIKey is DOEFUIMTXWAGKN-KQQUZDAGSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-5(7-10)6(8-11)4-9(2)3/h10-11H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine?
(NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine has a molecular weight of 159.19 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3E)-1-(dimethylamino)-3-hydroxyiminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135513617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).