(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine

C12H18N2O — CID 15085524

IUPAC(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine
SMILESCC#CCC/C(=N\O)C1=CCCN(C)C1
InChIInChI=1S/C12H18N2O/c1-3-4-5-8-12(13-15)11-7-6-9-14(2)10-11/h7,15H,5-6,8-10H2,1-2H3/b13-12+
InChIKeyKBVOARXNVIKQDE-OUKQBFOZSA-N
MW206.29 g/mol
LogP1.88
Rot. Bonds3

About (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine

(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine (PubChem CID 15085524) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine
PubChem CID15085524
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine
SMILESCC#CCC/C(=N\O)C1=CCCN(C)C1
InChIInChI=1S/C12H18N2O/c1-3-4-5-8-12(13-15)11-7-6-9-14(2)10-11/h7,15H,5-6,8-10H2,1-2H3/b13-12+
InChIKeyKBVOARXNVIKQDE-OUKQBFOZSA-N
XLogP1.88
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.88
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine (CID 15085524) is (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine is CC#CCC/C(=N\O)C1=CCCN(C)C1.
What is the InChIKey of (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine?
The InChIKey is KBVOARXNVIKQDE-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-4-5-8-12(13-15)11-7-6-9-14(2)10-11/h7,15H,5-6,8-10H2,1-2H3/b13-12+.
What are the key properties of (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine?
(NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine has a molecular weight of 206.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-4-ynylidene]hydroxylamine is sourced from PubChem (CID 15085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).