1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone

C11H12N4O — CID 170485367

IUPAC1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(C=CCCN=[N+]=[N-])n1
InChIInChI=1S/C11H12N4O/c1-9(16)11-7-4-6-10(14-11)5-2-3-8-13-15-12/h2,4-7H,3,8H2,1H3
InChIKeyXYROQHSUVQTFKB-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.00
Rot. Bonds5

About 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone

1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone (PubChem CID 170485367) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone
PubChem CID170485367
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1cccc(C=CCCN=[N+]=[N-])n1
InChIInChI=1S/C11H12N4O/c1-9(16)11-7-4-6-10(14-11)5-2-3-8-13-15-12/h2,4-7H,3,8H2,1H3
InChIKeyXYROQHSUVQTFKB-UHFFFAOYSA-N
XLogP3.00
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-(4-azidobut-1-enyl)-6-methylpyridine
CID 170484756
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
4-(6-acetyl-2-pyridinyl)but-3-enamide
CID 170798002
1-[3-(4-azidobut-1-enyl)phenyl]propan-2-one
CID 170485579
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
N-[2-(4-azidobut-1-enyl)phenyl]acetamide
CID 170485725
methyl 3-(6-acetyl-2-pyridinyl)prop-2-enoate
CID 169479066
6-(4-aminobut-1-enyl)pyridine-2-carboxylic acid
CID 170487016
6-(4-chlorobut-1-enyl)pyridine-2-carboxylic acid
CID 170499212
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
tert-butyl N-[3-(6-acetyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169467597
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone (CID 170485367) is 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone is CC(=O)c1cccc(C=CCCN=[N+]=[N-])n1.
What is the InChIKey of 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone?
The InChIKey is XYROQHSUVQTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-9(16)11-7-4-6-10(14-11)5-2-3-8-13-15-12/h2,4-7H,3,8H2,1H3.
What are the key properties of 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone?
1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone has a molecular weight of 216.24 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-azidobut-1-enyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 170485367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).