2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile

C11H10BrN5O2 — CID 66189379

IUPAC2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
SMILESN#CC(NCCN=[N+]=[N-])c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H10BrN5O2/c12-8-3-7(4-10-11(8)19-6-18-10)9(5-13)15-1-2-16-17-14/h3-4,9,15H,1-2,6H2
InChIKeyIEGVXBINNTTWFD-UHFFFAOYSA-N
MW324.14 g/mol
LogP2.64
Rot. Bonds5

About 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile

2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 66189379) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID66189379
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC Name2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
SMILESN#CC(NCCN=[N+]=[N-])c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H10BrN5O2/c12-8-3-7(4-10-11(8)19-6-18-10)9(5-13)15-1-2-16-17-14/h3-4,9,15H,1-2,6H2
InChIKeyIEGVXBINNTTWFD-UHFFFAOYSA-N
XLogP2.64
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.64
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-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetonitrile
CID 43144025
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-methylanilino)acetonitrile
CID 60987645
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(2-azidoethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190376
2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 66188672
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62355085
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
CID 61004879
4-[(2-azidoethylamino)-cyanomethyl]benzonitrile
CID 66188603
2-(2-azidoethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 66188798
2-(3-azidopropylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 66190469

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile (CID 66189379) is 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile is N#CC(NCCN=[N+]=[N-])c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is IEGVXBINNTTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c12-8-3-7(4-10-11(8)19-6-18-10)9(5-13)15-1-2-16-17-14/h3-4,9,15H,1-2,6H2.
What are the key properties of 2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile?
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 324.14 g/mol, XLogP of 2.64, 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-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 66189379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).