(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one

C14H12NO+ — CID 6041695

IUPAC(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
SMILESO=C(/C=C/[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C14H12NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1-12H/q+1/b12-9+
InChIKeyGSERAUBTJFYYQM-FMIVXFBMSA-N
MW210.26 g/mol
LogP2.33
Rot. Bonds3

About (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one

(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one (PubChem CID 6041695) has the molecular formula C14H12NO+ and a molecular weight of 210.26 g/mol. Its IUPAC name is (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
PubChem CID6041695
Molecular FormulaC14H12NO+
Molecular Weight210.26 g/mol
Exact Mass210.09
IUPAC Name(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
SMILESO=C(/C=C/[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C14H12NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1-12H/q+1/b12-9+
InChIKeyGSERAUBTJFYYQM-FMIVXFBMSA-N
XLogP2.33
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-pyridin-1-ium-1-ylprop-2-en-1-one chloride
CID 73449206
(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one
CID 20788359
(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride
CID 20788358
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride
CID 18530217
3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride
CID 2775422
2-oxo-2-phenylethanethial;hydrofluoride
CID 174571651
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1-phenylhexa-2,4-dien-1-one
CID 57351073
(Z)-1-phenylpent-2-en-1-one
CID 91998885

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one (CID 6041695) is (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one is O=C(/C=C/[n+]1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one?
The InChIKey is GSERAUBTJFYYQM-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H12NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1-12H/q+1/b12-9+.
What are the key properties of (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one?
(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one has a molecular weight of 210.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one is sourced from PubChem (CID 6041695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).