2-[(2-azidoethylamino)-cyanomethyl]benzonitrile

C11H10N6 — CID 107936421

IUPAC2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccccc1C(C#N)NCCN=[N+]=[N-]
InChIInChI=1S/C11H10N6/c12-7-9-3-1-2-4-10(9)11(8-13)15-5-6-16-17-14/h1-4,11,15H,5-6H2
InChIKeyDOTBSKJEGHDWOV-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.02
Rot. Bonds5

About 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile

2-[(2-azidoethylamino)-cyanomethyl]benzonitrile (PubChem CID 107936421) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
PubChem CID107936421
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccccc1C(C#N)NCCN=[N+]=[N-]
InChIInChI=1S/C11H10N6/c12-7-9-3-1-2-4-10(9)11(8-13)15-5-6-16-17-14/h1-4,11,15H,5-6H2
InChIKeyDOTBSKJEGHDWOV-UHFFFAOYSA-N
XLogP2.02
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.02
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-(2-methylphenyl)acetonitrile
CID 66189672
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-[cyano-[2-(dimethylamino)ethylamino]methyl]benzonitrile
CID 114017997
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-(2-cyclopropylphenyl)acetonitrile
CID 79982652
2-(2-azidoethylamino)-2-(2,5-dimethoxyphenyl)acetonitrile
CID 66191166
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(3-azidopropylamino)-2-(2,3-dimethoxyphenyl)acetonitrile
CID 66188693
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376
2-(3-azidopropylamino)-2-(4-bromo-2-fluorophenyl)acetonitrile
CID 66188503
3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(3-azidopropylamino)-2-(5-chloro-2-fluorophenyl)acetonitrile
CID 114843593

Frequently Asked Questions

What is the IUPAC name of 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
The IUPAC name of 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile (CID 107936421) is 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile.
What is the SMILES notation for 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
The canonical SMILES for 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile is N#Cc1ccccc1C(C#N)NCCN=[N+]=[N-].
What is the InChIKey of 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
The InChIKey is DOTBSKJEGHDWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c12-7-9-3-1-2-4-10(9)11(8-13)15-5-6-16-17-14/h1-4,11,15H,5-6H2.
What are the key properties of 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile has a molecular weight of 226.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-azidoethylamino)-cyanomethyl]benzonitrile is sourced from PubChem (CID 107936421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).