bis((2-amino-4-nitrophenyl)azanium) dichloride

C12H16Cl2N6O4 — CID 139061859

IUPACbis((2-amino-4-nitrophenyl)azanium) dichloride
SMILESNc1cc([N+](=O)[O-])ccc1[NH3+].Nc1cc([N+](=O)[O-])ccc1[NH3+].[Cl-].[Cl-]
InChIInChI=1S/2C6H7N3O2.2ClH/c2*7-5-2-1-4(9(10)11)3-6(5)8;;/h2*1-3H,7-8H2;2*1H
InChIKeyRAFQMFHUJKVGQQ-UHFFFAOYSA-N
MW379.20 g/mol
LogP-5.89
Rot. Bonds2

About bis((2-amino-4-nitrophenyl)azanium) dichloride

bis((2-amino-4-nitrophenyl)azanium) dichloride (PubChem CID 139061859) has the molecular formula C12H16Cl2N6O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is bis((2-amino-4-nitrophenyl)azanium) dichloride.

Molecular Properties

Compound Namebis((2-amino-4-nitrophenyl)azanium) dichloride
PubChem CID139061859
Molecular FormulaC12H16Cl2N6O4
Molecular Weight379.20 g/mol
Exact Mass378.06
IUPAC Namebis((2-amino-4-nitrophenyl)azanium) dichloride
SMILESNc1cc([N+](=O)[O-])ccc1[NH3+].Nc1cc([N+](=O)[O-])ccc1[NH3+].[Cl-].[Cl-]
InChIInChI=1S/2C6H7N3O2.2ClH/c2*7-5-2-1-4(9(10)11)3-6(5)8;;/h2*1-3H,7-8H2;2*1H
InChIKeyRAFQMFHUJKVGQQ-UHFFFAOYSA-N
XLogP-5.89
TPSA193.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 5-5.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-hydrazinyl-5-nitroaniline
CID 130769325
5-nitro-2-(trideuteriomethyl)aniline
CID 59470960
2-methyl-5-nitroaniline sulfate
CID 20841862
2-amino-4-nitrophenol;ethanol
CID 174857010
1-(2-amino-5-nitrophenyl)ethane-1,2-diol
CID 11321550
8-nitrotetracen-2-amine
CID 101022943
2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
CID 145125100
2-amino-4-nitrobenzohydrazide
CID 3575645
aniline;2-methyl-5-nitroaniline
CID 154966094
2,4-dinitroaniline;sulfuric acid
CID 174852217
potassium 2-amino-5-nitrobenzoate
CID 171152190
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618

Frequently Asked Questions

What is the IUPAC name of bis((2-amino-4-nitrophenyl)azanium) dichloride?
The IUPAC name of bis((2-amino-4-nitrophenyl)azanium) dichloride (CID 139061859) is bis((2-amino-4-nitrophenyl)azanium) dichloride.
What is the SMILES notation for bis((2-amino-4-nitrophenyl)azanium) dichloride?
The canonical SMILES for bis((2-amino-4-nitrophenyl)azanium) dichloride is Nc1cc([N+](=O)[O-])ccc1[NH3+].Nc1cc([N+](=O)[O-])ccc1[NH3+].[Cl-].[Cl-].
What is the InChIKey of bis((2-amino-4-nitrophenyl)azanium) dichloride?
The InChIKey is RAFQMFHUJKVGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N3O2.2ClH/c2*7-5-2-1-4(9(10)11)3-6(5)8;;/h2*1-3H,7-8H2;2*1H.
What are the key properties of bis((2-amino-4-nitrophenyl)azanium) dichloride?
bis((2-amino-4-nitrophenyl)azanium) dichloride has a molecular weight of 379.20 g/mol, XLogP of -5.89, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2-amino-4-nitrophenyl)azanium) dichloride is sourced from PubChem (CID 139061859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).