(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one

C13H10N2O2 — CID 6261046

IUPAC(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H10N2O2/c16-13(12-5-9-15(17)10-6-12)2-1-11-3-7-14-8-4-11/h1-10H/b2-1+
InChIKeyMAHAWWMCRNKDQQ-OWOJBTEDSA-N
MW226.24 g/mol
LogP1.61
Rot. Bonds3

About (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one

(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 6261046) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one
PubChem CID6261046
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccncc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H10N2O2/c16-13(12-5-9-15(17)10-6-12)2-1-11-3-7-14-8-4-11/h1-10H/b2-1+
InChIKeyMAHAWWMCRNKDQQ-OWOJBTEDSA-N
XLogP1.61
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
(E)-3-[4-(2-aminoacetyl)phenyl]-1-(1-oxidopyridin-1-ium-4-yl)prop-2-en-1-one
CID 170860567
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
1-(4-nitrophenyl)ethanone;(E)-1-(4-nitrophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 160916469
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
zinc bis((E)-3-pyridin-4-ylprop-2-enoate)
CID 101142220
(E)-3-(1-oxidopyridin-1-ium-4-yl)prop-2-enoic acid
CID 55255240
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(E)-1-pyridin-4-yl-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 6108529

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one (CID 6261046) is (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccncc1)c1cc[n+]([O-])cc1.
What is the InChIKey of (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is MAHAWWMCRNKDQQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H10N2O2/c16-13(12-5-9-15(17)10-6-12)2-1-11-3-7-14-8-4-11/h1-10H/b2-1+.
What are the key properties of (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 226.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-oxidopyridin-1-ium-4-yl)-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 6261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).