2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile

C11H11N5O2 — CID 66188791

IUPAC2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
SMILESN#CC(NCCN=[N+]=[N-])c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N5O2/c12-6-9(14-3-4-15-16-13)8-1-2-10-11(5-8)18-7-17-10/h1-2,5,9,14H,3-4,7H2
InChIKeyNJWMMVKIXRCJBW-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.88
Rot. Bonds5

About 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile

2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 66188791) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
PubChem CID66188791
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
SMILESN#CC(NCCN=[N+]=[N-])c1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N5O2/c12-6-9(14-3-4-15-16-13)8-1-2-10-11(5-8)18-7-17-10/h1-2,5,9,14H,3-4,7H2
InChIKeyNJWMMVKIXRCJBW-UHFFFAOYSA-N
XLogP1.88
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376
2-(3-azidopropylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 66190070
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile (CID 66188791) is 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile is N#CC(NCCN=[N+]=[N-])c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is NJWMMVKIXRCJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-6-9(14-3-4-15-16-13)8-1-2-10-11(5-8)18-7-17-10/h1-2,5,9,14H,3-4,7H2.
What are the key properties of 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile?
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 245.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 66188791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).