4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium

C14H13NO2 — CID 57215409

IUPAC4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(C2CCc3ccccc3O2)cc1
InChIInChI=1S/C14H13NO2/c16-15-9-7-12(8-10-15)14-6-5-11-3-1-2-4-13(11)17-14/h1-4,7-10,14H,5-6H2
InChIKeyJKDBQRDEYRAZEY-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.39
Rot. Bonds1

About 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium

4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium (PubChem CID 57215409) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium
PubChem CID57215409
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(C2CCc3ccccc3O2)cc1
InChIInChI=1S/C14H13NO2/c16-15-9-7-12(8-10-15)14-6-5-11-3-1-2-4-13(11)17-14/h1-4,7-10,14H,5-6H2
InChIKeyJKDBQRDEYRAZEY-UHFFFAOYSA-N
XLogP2.39
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 157336431
calcium;carbonic acid;hydride;2-phenyl-3,4-dihydro-2H-chromene
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N-benzylethanamine;2-phenyl-3,4-dihydro-2H-chromene
CID 66899013
2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromene
CID 173225746
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6-chloro-2-phenyl-3,4-dihydro-2H-chromene
CID 13250352
1-[2-[4-(3,4-dihydro-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 140665140
2-phenyl-3,4-dihydro-2H-chromen-6-ol;zinc
CID 160688399
(2R)-2-[(2S)-oxiran-2-yl]-3,4-dihydro-2H-chromene
CID 102531823
azane;(2R)-2-methyl-3,4-dihydro-2H-chromene
CID 174522322
2-phenyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
CID 12951842
[3-(3,4-dihydro-2H-chromen-2-yl)phenyl] dihydrogen phosphate
CID 67865556

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium (CID 57215409) is 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium is [O-][n+]1ccc(C2CCc3ccccc3O2)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium?
The InChIKey is JKDBQRDEYRAZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-15-9-7-12(8-10-15)14-6-5-11-3-1-2-4-13(11)17-14/h1-4,7-10,14H,5-6H2.
What are the key properties of 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium?
4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium has a molecular weight of 227.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-2-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 57215409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).