2-(4-azidobut-1-enyl)-5-nitrobenzonitrile

C11H9N5O2 — CID 170485878

IUPAC2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H9N5O2/c12-8-10-7-11(16(17)18)5-4-9(10)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2
InChIKeyPURBFHOWONYYNS-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.18
Rot. Bonds5

About 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile

2-(4-azidobut-1-enyl)-5-nitrobenzonitrile (PubChem CID 170485878) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
PubChem CID170485878
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H9N5O2/c12-8-10-7-11(16(17)18)5-4-9(10)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2
InChIKeyPURBFHOWONYYNS-UHFFFAOYSA-N
XLogP3.18
TPSA115.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485877
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
4-(2-cyano-4-nitrophenyl)but-3-enoic acid
CID 170484154
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
2-(3-azidoprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169462122
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
4-(3-azidoprop-1-enyl)-2-nitrobenzonitrile
CID 169462311
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile (CID 170485878) is 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1C=CCCN=[N+]=[N-].
What is the InChIKey of 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile?
The InChIKey is PURBFHOWONYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-8-10-7-11(16(17)18)5-4-9(10)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2.
What are the key properties of 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile?
2-(4-azidobut-1-enyl)-5-nitrobenzonitrile has a molecular weight of 243.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-5-nitrobenzonitrile is sourced from PubChem (CID 170485878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).