4-azido-5-nitrobenzene-1,2-dicarbonitrile

C8H2N6O2 — CID 152630324

IUPAC4-azido-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N=[N+]=[N-])c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H2N6O2/c9-3-5-1-7(12-13-11)8(14(15)16)2-6(5)4-10/h1-2H
InChIKeyZDJUHKBMUXQYPD-UHFFFAOYSA-N
MW214.14 g/mol
LogP2.28
Rot. Bonds2

About 4-azido-5-nitrobenzene-1,2-dicarbonitrile

4-azido-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 152630324) has the molecular formula C8H2N6O2 and a molecular weight of 214.14 g/mol. Its IUPAC name is 4-azido-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-azido-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID152630324
Molecular FormulaC8H2N6O2
Molecular Weight214.14 g/mol
Exact Mass214.02
IUPAC Name4-azido-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N=[N+]=[N-])c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H2N6O2/c9-3-5-1-7(12-13-11)8(14(15)16)2-6(5)4-10/h1-2H
InChIKeyZDJUHKBMUXQYPD-UHFFFAOYSA-N
XLogP2.28
TPSA139.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-azido-7-nitro-3,4-dihydro-2H-1,5-benzodioxepine
CID 15711330
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
1-(5-azido-2,4-dinitrophenyl)piperidine
CID 169326393
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
1-azido-2-chloro-5-fluoro-4-nitrobenzene
CID 151628176
2-azido-4-chloro-5-nitrophenol
CID 151690041
2-azido-1-nitro-4-phenylsulfanylbenzene
CID 169324784
2-azido-4-fluorobenzonitrile
CID 151067663
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
1-azido-4-butyl-2-nitrobenzene
CID 150606918
2-azido-4-methylbenzonitrile
CID 80583819

Frequently Asked Questions

What is the IUPAC name of 4-azido-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-azido-5-nitrobenzene-1,2-dicarbonitrile (CID 152630324) is 4-azido-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-azido-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-azido-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(N=[N+]=[N-])c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-azido-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is ZDJUHKBMUXQYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2N6O2/c9-3-5-1-7(12-13-11)8(14(15)16)2-6(5)4-10/h1-2H.
What are the key properties of 4-azido-5-nitrobenzene-1,2-dicarbonitrile?
4-azido-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 214.14 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 152630324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).