N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine

C10H11N2O+ — CID 159783647

IUPACN-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESC#CCC[n+]1ccccc1C=NO
InChIInChI=1S/C10H10N2O/c1-2-3-7-12-8-5-4-6-10(12)9-11-13/h1,4-6,8-9H,3,7H2/p+1
InChIKeyNHRGSVSRPYDUAU-UHFFFAOYSA-O
MW175.21 g/mol
LogP0.81
Rot. Bonds3

About N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine

N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine (PubChem CID 159783647) has the molecular formula C10H11N2O+ and a molecular weight of 175.21 g/mol. Its IUPAC name is N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine
PubChem CID159783647
Molecular FormulaC10H11N2O+
Molecular Weight175.21 g/mol
Exact Mass175.09
IUPAC NameN-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESC#CCC[n+]1ccccc1C=NO
InChIInChI=1S/C10H10N2O/c1-2-3-7-12-8-5-4-6-10(12)9-11-13/h1,4-6,8-9H,3,7H2/p+1
InChIKeyNHRGSVSRPYDUAU-UHFFFAOYSA-O
XLogP0.81
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
(NE)-N-[[1-[[(Z)-4-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]but-2-enoxy]methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135894071
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135683473
(NE)-N-[[1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135502290
N-benzyl-2-[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]acetamide
CID 135887774
(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135770254
(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135765104
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 135679430
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium
CID 91339009
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135770300

Frequently Asked Questions

What is the IUPAC name of N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The IUPAC name of N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine (CID 159783647) is N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine is C#CCC[n+]1ccccc1C=NO.
What is the InChIKey of N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The InChIKey is NHRGSVSRPYDUAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2O/c1-2-3-7-12-8-5-4-6-10(12)9-11-13/h1,4-6,8-9H,3,7H2/p+1.
What are the key properties of N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine has a molecular weight of 175.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 159783647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).