3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile

C23H26N6O2 — CID 139626772

IUPAC3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
SMILESCCCCN(CCCC)Cc1ccc(/N=N/c2cccc([N+](=O)[O-])c2)c(C#N)c1C#N
InChIInChI=1S/C23H26N6O2/c1-3-5-12-28(13-6-4-2)17-18-10-11-23(22(16-25)21(18)15-24)27-26-19-8-7-9-20(14-19)29(30)31/h7-11,14H,3-6,12-13,17H2,1-2H3/b27-26+
InChIKeyUNNUJNMWMPKEQO-CYYJNZCTSA-N
MW418.50 g/mol
LogP6.16
Rot. Bonds11

About 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile

3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile (PubChem CID 139626772) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
PubChem CID139626772
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
SMILESCCCCN(CCCC)Cc1ccc(/N=N/c2cccc([N+](=O)[O-])c2)c(C#N)c1C#N
InChIInChI=1S/C23H26N6O2/c1-3-5-12-28(13-6-4-2)17-18-10-11-23(22(16-25)21(18)15-24)27-26-19-8-7-9-20(14-19)29(30)31/h7-11,14H,3-6,12-13,17H2,1-2H3/b27-26+
InChIKeyUNNUJNMWMPKEQO-CYYJNZCTSA-N
XLogP6.16
TPSA118.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
CID 139626752
bis(3-nitrophenyl)diazene
CID 10858607
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
N,N-dibutyl-3-nitroaniline;hydrochloride
CID 163332973
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
1-butyl-2-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835667
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485

Frequently Asked Questions

What is the IUPAC name of 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile (CID 139626772) is 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile is CCCCN(CCCC)Cc1ccc(/N=N/c2cccc([N+](=O)[O-])c2)c(C#N)c1C#N.
What is the InChIKey of 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
The InChIKey is UNNUJNMWMPKEQO-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-3-5-12-28(13-6-4-2)17-18-10-11-23(22(16-25)21(18)15-24)27-26-19-8-7-9-20(14-19)29(30)31/h7-11,14H,3-6,12-13,17H2,1-2H3/b27-26+.
What are the key properties of 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile?
3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile has a molecular weight of 418.50 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dibutylamino)methyl]-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139626772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).