2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone

C19H15N4O+ — CID 139730981

IUPAC2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILES[N-]=[N+]=Nc1cccc(-c2cccc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C19H15N4O/c20-22-21-17-10-6-9-16(13-17)18-11-4-5-12-23(18)14-19(24)15-7-2-1-3-8-15/h1-13H,14H2/q+1
InChIKeyAVHPRWJXVYABEO-UHFFFAOYSA-N
MW315.36 g/mol
LogP4.47
Rot. Bonds5

About 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone

2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139730981) has the molecular formula C19H15N4O+ and a molecular weight of 315.36 g/mol. Its IUPAC name is 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
PubChem CID139730981
Molecular FormulaC19H15N4O+
Molecular Weight315.36 g/mol
Exact Mass315.12
IUPAC Name2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
SMILES[N-]=[N+]=Nc1cccc(-c2cccc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C19H15N4O/c20-22-21-17-10-6-9-16(13-17)18-11-4-5-12-23(18)14-19(24)15-7-2-1-3-8-15/h1-13H,14H2/q+1
InChIKeyAVHPRWJXVYABEO-UHFFFAOYSA-N
XLogP4.47
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736657
2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738916
2-[3-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736720
tris(3-azidophenyl)-phenacylphosphanium
CID 139734244
2-[2-(3-nitrophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731365
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364
2-(3-azidophenyl)-1-phenylethanone;methane
CID 167655289
2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741735
1-phenyl-2-[2-(2-sulfanylphenyl)pyridin-1-ium-1-yl]ethanone
CID 139730978
1-phenyl-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
CID 3566385
2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid
CID 169326686

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone (CID 139730981) is 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone is [N-]=[N+]=Nc1cccc(-c2cccc[n+]2CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is AVHPRWJXVYABEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N4O/c20-22-21-17-10-6-9-16(13-17)18-11-4-5-12-23(18)14-19(24)15-7-2-1-3-8-15/h1-13H,14H2/q+1.
What are the key properties of 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone?
2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 315.36 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139730981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).