1-[3-(azidomethyl)-4-pyridinyl]ethanone

C8H8N4O — CID 90194935

IUPAC1-[3-(azidomethyl)-4-pyridinyl]ethanone
SMILESCC(=O)c1ccncc1CN=[N+]=[N-]
InChIInChI=1S/C8H8N4O/c1-6(13)8-2-3-10-4-7(8)5-11-12-9/h2-4H,5H2,1H3
InChIKeyPFLFEKFXPWSRRX-UHFFFAOYSA-N
MW176.18 g/mol
LogP2.09
Rot. Bonds3

About 1-[3-(azidomethyl)-4-pyridinyl]ethanone

1-[3-(azidomethyl)-4-pyridinyl]ethanone (PubChem CID 90194935) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-[3-(azidomethyl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-(azidomethyl)-4-pyridinyl]ethanone
PubChem CID90194935
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-[3-(azidomethyl)-4-pyridinyl]ethanone
SMILESCC(=O)c1ccncc1CN=[N+]=[N-]
InChIInChI=1S/C8H8N4O/c1-6(13)8-2-3-10-4-7(8)5-11-12-9/h2-4H,5H2,1H3
InChIKeyPFLFEKFXPWSRRX-UHFFFAOYSA-N
XLogP2.09
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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_3', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-4-pyridinyl)ethanone
CID 14863277
3-acetylpyridine-4-carboxylic acid
CID 19902844
1-(3-ethoxy-4-pyridinyl)ethanone
CID 83873268
1-[3-(azidomethyl)pyrazin-2-yl]ethanone
CID 90194934
1-[4-(chloromethyl)-3-pyridinyl]ethanone;hydrochloride
CID 131874634
3-(2-hydroxypropyl)pyridine-4-carboxylic acid
CID 165349315
4-[(Z)-but-2-en-2-yl]-3-ethylpyridine
CID 143124688
3-(2-hydroxypropyl)pyridine-4-carboxamide
CID 174772458
3-ethyl-N-methylpyridine-4-carboxamide
CID 130718112
3-(hydroxymethyl)pyridine-4-carboxylic acid
CID 12758257
1-(4-ethyl-3-pyridinyl)propan-2-one
CID 83826723
1-[4-(diethylamino)-3-pyridinyl]ethanone
CID 83878130

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azidomethyl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[3-(azidomethyl)-4-pyridinyl]ethanone (CID 90194935) is 1-[3-(azidomethyl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-(azidomethyl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[3-(azidomethyl)-4-pyridinyl]ethanone is CC(=O)c1ccncc1CN=[N+]=[N-].
What is the InChIKey of 1-[3-(azidomethyl)-4-pyridinyl]ethanone?
The InChIKey is PFLFEKFXPWSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-6(13)8-2-3-10-4-7(8)5-11-12-9/h2-4H,5H2,1H3.
What are the key properties of 1-[3-(azidomethyl)-4-pyridinyl]ethanone?
1-[3-(azidomethyl)-4-pyridinyl]ethanone has a molecular weight of 176.18 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azidomethyl)-4-pyridinyl]ethanone is sourced from PubChem (CID 90194935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).