3-[(3-azidopropylamino)-cyanomethyl]benzonitrile

C12H12N6 — CID 66189683

IUPAC3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
SMILESN#Cc1cccc(C(C#N)NCCCN=[N+]=[N-])c1
InChIInChI=1S/C12H12N6/c13-8-10-3-1-4-11(7-10)12(9-14)16-5-2-6-17-18-15/h1,3-4,7,12,16H,2,5-6H2
InChIKeyXQFUVOVGLCBYDS-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.41
Rot. Bonds6

About 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile

3-[(3-azidopropylamino)-cyanomethyl]benzonitrile (PubChem CID 66189683) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
PubChem CID66189683
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
SMILESN#Cc1cccc(C(C#N)NCCCN=[N+]=[N-])c1
InChIInChI=1S/C12H12N6/c13-8-10-3-1-4-11(7-10)12(9-14)16-5-2-6-17-18-15/h1,3-4,7,12,16H,2,5-6H2
InChIKeyXQFUVOVGLCBYDS-UHFFFAOYSA-N
XLogP2.41
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(3-azidopropylamino)-2-(2-methylphenyl)acetonitrile
CID 66189672
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 66189490
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693

Frequently Asked Questions

What is the IUPAC name of 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile?
The IUPAC name of 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile (CID 66189683) is 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile.
What is the SMILES notation for 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile?
The canonical SMILES for 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile is N#Cc1cccc(C(C#N)NCCCN=[N+]=[N-])c1.
What is the InChIKey of 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile?
The InChIKey is XQFUVOVGLCBYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c13-8-10-3-1-4-11(7-10)12(9-14)16-5-2-6-17-18-15/h1,3-4,7,12,16H,2,5-6H2.
What are the key properties of 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile?
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile has a molecular weight of 240.27 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-azidopropylamino)-cyanomethyl]benzonitrile is sourced from PubChem (CID 66189683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).