2-amino-5-(4-azidobut-1-enyl)benzonitrile

C11H11N5 — CID 170485219

IUPAC2-amino-5-(4-azidobut-1-enyl)benzonitrile
SMILESN#Cc1cc(C=CCCN=[N+]=[N-])ccc1N
InChIInChI=1S/C11H11N5/c12-8-10-7-9(4-5-11(10)13)3-1-2-6-15-16-14/h1,3-5,7H,2,6,13H2
InChIKeyYSXKOGFSOSIXGY-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.85
Rot. Bonds4

About 2-amino-5-(4-azidobut-1-enyl)benzonitrile

2-amino-5-(4-azidobut-1-enyl)benzonitrile (PubChem CID 170485219) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-amino-5-(4-azidobut-1-enyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(4-azidobut-1-enyl)benzonitrile
PubChem CID170485219
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name2-amino-5-(4-azidobut-1-enyl)benzonitrile
SMILESN#Cc1cc(C=CCCN=[N+]=[N-])ccc1N
InChIInChI=1S/C11H11N5/c12-8-10-7-9(4-5-11(10)13)3-1-2-6-15-16-14/h1,3-5,7H,2,6,13H2
InChIKeyYSXKOGFSOSIXGY-UHFFFAOYSA-N
XLogP2.85
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
CID 170495703
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485878
3-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485877
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
4-(3-azidoprop-1-enyl)-2-fluorobenzonitrile
CID 169461754
3-(4-azidobut-1-enyl)-5-fluorobenzonitrile
CID 170485282
4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
CID 170486314
4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-azidobut-1-enyl)benzonitrile?
The IUPAC name of 2-amino-5-(4-azidobut-1-enyl)benzonitrile (CID 170485219) is 2-amino-5-(4-azidobut-1-enyl)benzonitrile.
What is the SMILES notation for 2-amino-5-(4-azidobut-1-enyl)benzonitrile?
The canonical SMILES for 2-amino-5-(4-azidobut-1-enyl)benzonitrile is N#Cc1cc(C=CCCN=[N+]=[N-])ccc1N.
What is the InChIKey of 2-amino-5-(4-azidobut-1-enyl)benzonitrile?
The InChIKey is YSXKOGFSOSIXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c12-8-10-7-9(4-5-11(10)13)3-1-2-6-15-16-14/h1,3-5,7H,2,6,13H2.
What are the key properties of 2-amino-5-(4-azidobut-1-enyl)benzonitrile?
2-amino-5-(4-azidobut-1-enyl)benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-azidobut-1-enyl)benzonitrile is sourced from PubChem (CID 170485219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).