2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline

C12H10N6O4 — CID 141030925

IUPAC2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline
SMILESNc1cccc([N+](=O)[O-])c1/N=N/c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O4/c13-7-3-1-5-9(17(19)20)11(7)15-16-12-8(14)4-2-6-10(12)18(21)22/h1-6H,13-14H2/b16-15+
InChIKeyVKETYRYGZTUICL-FOCLMDBBSA-N
MW302.25 g/mol
LogP3.08
Rot. Bonds4

About 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline

2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline (PubChem CID 141030925) has the molecular formula C12H10N6O4 and a molecular weight of 302.25 g/mol. Its IUPAC name is 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline.

Molecular Properties

Compound Name2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline
PubChem CID141030925
Molecular FormulaC12H10N6O4
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline
SMILESNc1cccc([N+](=O)[O-])c1/N=N/c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O4/c13-7-3-1-5-9(17(19)20)11(7)15-16-12-8(14)4-2-6-10(12)18(21)22/h1-6H,13-14H2/b16-15+
InChIKeyVKETYRYGZTUICL-FOCLMDBBSA-N
XLogP3.08
TPSA163.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
ethane;8-nitronaphthalen-1-amine
CID 143448264
acetylene;2-nitroaniline
CID 142135116
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
(2,6-dinitrophenyl)methylidenehydrazine
CID 168530907
potassium 2-amino-6-nitrobenzoate
CID 71764475
hydrazine;1,2,3-trinitrobenzene
CID 174855794
3-nitro-2-propylaniline
CID 70010026
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
(Z)-(2,6-dinitrophenyl)-hydroxyimino-oxidoazanium
CID 135627076
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline?
The IUPAC name of 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline (CID 141030925) is 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline.
What is the SMILES notation for 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline?
The canonical SMILES for 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline is Nc1cccc([N+](=O)[O-])c1/N=N/c1c(N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline?
The InChIKey is VKETYRYGZTUICL-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H10N6O4/c13-7-3-1-5-9(17(19)20)11(7)15-16-12-8(14)4-2-6-10(12)18(21)22/h1-6H,13-14H2/b16-15+.
What are the key properties of 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline?
2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline has a molecular weight of 302.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline is sourced from PubChem (CID 141030925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).