3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile

C17H20N4 — CID 10564725

IUPAC3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile
SMILESCCC1(CCC#N)C=C(Cc2ccccc2N=[N+]=[N-])CC1
InChIInChI=1S/C17H20N4/c1-2-17(9-5-11-18)10-8-14(13-17)12-15-6-3-4-7-16(15)20-21-19/h3-4,6-7,13H,2,5,8-10,12H2,1H3
InChIKeyKWJMBPXURVPNEX-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.59
Rot. Bonds6

About 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile

3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile (PubChem CID 10564725) has the molecular formula C17H20N4 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile
PubChem CID10564725
Molecular FormulaC17H20N4
Molecular Weight280.37 g/mol
Exact Mass280.17
IUPAC Name3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile
SMILESCCC1(CCC#N)C=C(Cc2ccccc2N=[N+]=[N-])CC1
InChIInChI=1S/C17H20N4/c1-2-17(9-5-11-18)10-8-14(13-17)12-15-6-3-4-7-16(15)20-21-19/h3-4,6-7,13H,2,5,8-10,12H2,1H3
InChIKeyKWJMBPXURVPNEX-UHFFFAOYSA-N
XLogP5.59
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.59
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile (CID 10564725) is 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile is CCC1(CCC#N)C=C(Cc2ccccc2N=[N+]=[N-])CC1.
What is the InChIKey of 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile?
The InChIKey is KWJMBPXURVPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-2-17(9-5-11-18)10-8-14(13-17)12-15-6-3-4-7-16(15)20-21-19/h3-4,6-7,13H,2,5,8-10,12H2,1H3.
What are the key properties of 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile?
3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile has a molecular weight of 280.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-azidophenyl)methyl]-1-ethylcyclopent-2-en-1-yl]propanenitrile is sourced from PubChem (CID 10564725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).