(NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride

C11H11ClN2O2 — CID 45484591

IUPAC(NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
SMILESO/N=C/c1ccc[n+](Cc2ccoc2)c1.[Cl-]
InChIInChI=1S/C11H10N2O2.ClH/c14-12-6-10-2-1-4-13(7-10)8-11-3-5-15-9-11;/h1-7,9H,8H2;1H/b12-6+;
InChIKeyNAEUZVJZKOSCGW-WXIWBVQFSA-N
MW238.67 g/mol
LogP-1.57
Rot. Bonds3

About (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride

(NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride (PubChem CID 45484591) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride.

Molecular Properties

Compound Name(NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
PubChem CID45484591
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name(NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride
SMILESO/N=C/c1ccc[n+](Cc2ccoc2)c1.[Cl-]
InChIInChI=1S/C11H10N2O2.ClH/c14-12-6-10-2-1-4-13(7-10)8-11-3-5-15-9-11;/h1-7,9H,8H2;1H/b12-6+;
InChIKeyNAEUZVJZKOSCGW-WXIWBVQFSA-N
XLogP-1.57
TPSA49.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 5-1.57
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(Furan-2-yl)-1-(pyridin-3-yl)prop-2-en-1-one
CID 5915551
4-(2-Furyl)pyridine
CID 589392
Pyridinium, 4-(3-furyl)-1-methyl-, iodide
CID 117922
(E)-3-Furan-3-yl-1-pyridin-3-yl-propenone
CID 11571968
6-Ethoxynicotinaldehyde
CID 15067098
2-Ethoxypyridine-4-carbaldehyde
CID 22914650
N-(pyridin-3-ylmethyl)furan-3-carboxamide
CID 6737349
N-cyclopropyl-N-(pyridin-4-ylmethyl)furan-3-carboxamide
CID 8035774
N-cyclopropyl-N-(pyridin-3-ylmethyl)furan-3-carboxamide
CID 8040437
(E)-3-Furan-3-yl-1-pyridin-2-yl-propenone
CID 11506646
Furan-2-yl pyridine-3-carboxylate
CID 16203684
N-[(pyridin-4-yl)methyl]furan-3-carboxamide
CID 16729507

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
The IUPAC name of (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride (CID 45484591) is (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride.
What is the SMILES notation for (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
The canonical SMILES for (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride is O/N=C/c1ccc[n+](Cc2ccoc2)c1.[Cl-].
What is the InChIKey of (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
The InChIKey is NAEUZVJZKOSCGW-WXIWBVQFSA-N. The full InChI is InChI=1S/C11H10N2O2.ClH/c14-12-6-10-2-1-4-13(7-10)8-11-3-5-15-9-11;/h1-7,9H,8H2;1H/b12-6+;.
What are the key properties of (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride?
(NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride has a molecular weight of 238.67 g/mol, XLogP of -1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(furan-3-ylmethyl)pyridin-1-ium-3-yl]methylidene]hydroxylamine chloride is sourced from PubChem (CID 45484591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).