(NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine

C12H16N2O — CID 46889925

IUPAC(NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine
SMILESCCC(=N\O)/C(C)=C/c1ccc(C)nc1
InChIInChI=1S/C12H16N2O/c1-4-12(14-15)9(2)7-11-6-5-10(3)13-8-11/h5-8,15H,4H2,1-3H3/b9-7+,14-12+
InChIKeyTVWAWCGCLHTBJU-MLMLVFRPSA-N
MW204.27 g/mol
LogP3.03
Rot. Bonds3

About (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine

(NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine (PubChem CID 46889925) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine
PubChem CID46889925
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine
SMILESCCC(=N\O)/C(C)=C/c1ccc(C)nc1
InChIInChI=1S/C12H16N2O/c1-4-12(14-15)9(2)7-11-6-5-10(3)13-8-11/h5-8,15H,4H2,1-3H3/b9-7+,14-12+
InChIKeyTVWAWCGCLHTBJU-MLMLVFRPSA-N
XLogP3.03
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine (CID 46889925) is (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine is CCC(=N\O)/C(C)=C/c1ccc(C)nc1.
What is the InChIKey of (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine?
The InChIKey is TVWAWCGCLHTBJU-MLMLVFRPSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-12(14-15)9(2)7-11-6-5-10(3)13-8-11/h5-8,15H,4H2,1-3H3/b9-7+,14-12+.
What are the key properties of (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine?
(NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine has a molecular weight of 204.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-2-methyl-1-(6-methyl-3-pyridinyl)pent-1-en-3-ylidene]hydroxylamine is sourced from PubChem (CID 46889925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).