3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile

C12H10N4O — CID 169462375

IUPAC3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C12H10N4O/c13-8-7-12(17)11-6-2-1-4-10(11)5-3-9-15-16-14/h1-6H,7,9H2
InChIKeyLOMDADVHLHJFOU-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.11
Rot. Bonds5

About 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile

3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile (PubChem CID 169462375) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile
PubChem CID169462375
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C12H10N4O/c13-8-7-12(17)11-6-2-1-4-10(11)5-3-9-15-16-14/h1-6H,7,9H2
InChIKeyLOMDADVHLHJFOU-UHFFFAOYSA-N
XLogP3.11
TPSA89.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.11
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

3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169453908
2-(3-azidoprop-1-enyl)benzaldehyde
CID 169461381
2-(3-azidoprop-1-enyl)benzenecarboximidamide
CID 169461706
2-(3-azidoprop-1-enyl)benzenesulfonyl fluoride
CID 169462001
1-(3-azidoprop-1-enyl)-2-phenylbenzene
CID 150043798
1-(3-azidoprop-1-enyl)-2-(bromomethyl)benzene
CID 169462718
2-(3-azidoprop-1-enyl)benzenesulfonamide
CID 169462115
2-(3-azidoprop-1-enyl)-6-chlorobenzoic acid
CID 169461967
3-(3-azidoprop-1-enyl)pyridine-2-carboxylic acid
CID 169461810
4-(3-azidoprop-1-enyl)naphthalen-1-ol
CID 169462413
3-(3-azidoprop-1-enyl)-1H-pyridin-2-one
CID 169461306
2-(3-azidoprop-1-enyl)-6-methylphenol
CID 169461388

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile (CID 169462375) is 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1ccccc1C=CCN=[N+]=[N-].
What is the InChIKey of 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile?
The InChIKey is LOMDADVHLHJFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c13-8-7-12(17)11-6-2-1-4-10(11)5-3-9-15-16-14/h1-6H,7,9H2.
What are the key properties of 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile?
3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile has a molecular weight of 226.24 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-azidoprop-1-enyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 169462375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).