N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine

C9H11N2O+ — CID 71395385

IUPACN-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine
SMILESC[n+]1cccc(C=CC=NO)c1
InChIInChI=1S/C9H10N2O/c1-11-7-3-5-9(8-11)4-2-6-10-12/h2-8H,1H3/p+1
InChIKeyNYCDVGVYYHBVQX-UHFFFAOYSA-O
MW163.20 g/mol
LogP0.98
Rot. Bonds2

About N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine

N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine (PubChem CID 71395385) has the molecular formula C9H11N2O+ and a molecular weight of 163.20 g/mol. Its IUPAC name is N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine
PubChem CID71395385
Molecular FormulaC9H11N2O+
Molecular Weight163.20 g/mol
Exact Mass163.09
IUPAC NameN-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine
SMILESC[n+]1cccc(C=CC=NO)c1
InChIInChI=1S/C9H10N2O/c1-11-7-3-5-9(8-11)4-2-6-10-12/h2-8H,1H3/p+1
InChIKeyNYCDVGVYYHBVQX-UHFFFAOYSA-O
XLogP0.98
TPSA36.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.98
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'}

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Related Compounds

N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine iodide
CID 71395384
(E)-1-(1-methylpyridin-1-ium-3-yl)-N-oxidomethanimine;hydroiodide
CID 171375297
(E)-3-(1-methylpyridin-1-ium-3-yl)-N-phenylprop-2-enamide
CID 5476280
3-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]-1H-indole iodide
CID 53349400
(NZ)-N-[1-(1-methylpyridin-1-ium-3-yl)ethylidene]hydroxylamine iodide
CID 54606207
1-[4-(cinnamylideneamino)phenyl]ethanone
CID 3705604
(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one
CID 6444629
(1-methylpyridin-1-ium-3-yl)methanediol
CID 14065284
(Z)-N,3-diphenylprop-2-en-1-imine
CID 40507555
2-[2-(2H-azepin-4-yl)ethenyl]-4-(1-methylpyridin-1-ium-3-yl)buta-1,3-dien-1-ol
CID 123171046
(NE)-N-[(1,3-dimethylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 162648523
1,1'-biphenyl;(NZ)-N-[(2Z)-2-hydroxyiminoethylidene]hydroxylamine
CID 135796571

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine?
The IUPAC name of N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine (CID 71395385) is N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine.
What is the SMILES notation for N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine?
The canonical SMILES for N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine is C[n+]1cccc(C=CC=NO)c1.
What is the InChIKey of N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine?
The InChIKey is NYCDVGVYYHBVQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N2O/c1-11-7-3-5-9(8-11)4-2-6-10-12/h2-8H,1H3/p+1.
What are the key properties of N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine?
N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine has a molecular weight of 163.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyridin-1-ium-3-yl)prop-2-enylidene]hydroxylamine is sourced from PubChem (CID 71395385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).