4-[(2-azidoethylamino)-cyanomethyl]benzonitrile

C11H10N6 — CID 66188603

IUPAC4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccc(C(C#N)NCCN=[N+]=[N-])cc1
InChIInChI=1S/C11H10N6/c12-7-9-1-3-10(4-2-9)11(8-13)15-5-6-16-17-14/h1-4,11,15H,5-6H2
InChIKeyPDDYRXCBVPXCSO-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.02
Rot. Bonds5

About 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile

4-[(2-azidoethylamino)-cyanomethyl]benzonitrile (PubChem CID 66188603) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
PubChem CID66188603
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
SMILESN#Cc1ccc(C(C#N)NCCN=[N+]=[N-])cc1
InChIInChI=1S/C11H10N6/c12-7-9-1-3-10(4-2-9)11(8-13)15-5-6-16-17-14/h1-4,11,15H,5-6H2
InChIKeyPDDYRXCBVPXCSO-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

3-[(3-azidopropylamino)-cyanomethyl]benzonitrile
CID 66189683
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 107936421
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(3-azidopropylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 66189490
2-(3-azidopropylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66189085
2-(3-azidopropylamino)-2-(3-chlorophenyl)acetonitrile
CID 66189089
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469
2-(2-azidoethylamino)-2-(7-chloro-1,3-benzodioxol-5-yl)acetonitrile
CID 66189988
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
CID 66189379

Frequently Asked Questions

What is the IUPAC name of 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
The IUPAC name of 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile (CID 66188603) is 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile.
What is the SMILES notation for 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
The canonical SMILES for 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile is N#Cc1ccc(C(C#N)NCCN=[N+]=[N-])cc1.
What is the InChIKey of 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
The InChIKey is PDDYRXCBVPXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c12-7-9-1-3-10(4-2-9)11(8-13)15-5-6-16-17-14/h1-4,11,15H,5-6H2.
What are the key properties of 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile?
4-[(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 4-[(2-azidoethylamino)-cyanomethyl]benzonitrile is sourced from PubChem (CID 66188603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).