2,6-diaminophenol;2,6-dinitrophenol

C12H12N4O6 — CID 161330338

IUPAC2,6-diaminophenol;2,6-dinitrophenol
SMILESNc1cccc(N)c1O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C6H4N2O5.C6H8N2O/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;7-4-2-1-3-5(8)6(4)9/h1-3,9H;1-3,9H,7-8H2
InChIKeyVLIGZBYZKKNKEG-UHFFFAOYSA-N
MW308.25 g/mol
LogP1.77
Rot. Bonds2

About 2,6-diaminophenol;2,6-dinitrophenol

2,6-diaminophenol;2,6-dinitrophenol (PubChem CID 161330338) has the molecular formula C12H12N4O6 and a molecular weight of 308.25 g/mol. Its IUPAC name is 2,6-diaminophenol;2,6-dinitrophenol.

Molecular Properties

Compound Name2,6-diaminophenol;2,6-dinitrophenol
PubChem CID161330338
Molecular FormulaC12H12N4O6
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name2,6-diaminophenol;2,6-dinitrophenol
SMILESNc1cccc(N)c1O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C6H4N2O5.C6H8N2O/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;7-4-2-1-3-5(8)6(4)9/h1-3,9H;1-3,9H,7-8H2
InChIKeyVLIGZBYZKKNKEG-UHFFFAOYSA-N
XLogP1.77
TPSA178.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-diaminophenol;2,6-dinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium 2-amino-6-nitrobenzoate
CID 71764475
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
acetylene;2-nitroaniline
CID 142135116
2-[(2-amino-6-nitrophenyl)diazenyl]-3-nitroaniline
CID 141030925
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
6-amino-2-chloro-3-nitrophenol
CID 101332030
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
2-(3-aminophenyl)-6-nitrophenol;hydrobromide
CID 69006679
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminophenol;2,6-dinitrophenol?
The IUPAC name of 2,6-diaminophenol;2,6-dinitrophenol (CID 161330338) is 2,6-diaminophenol;2,6-dinitrophenol.
What is the SMILES notation for 2,6-diaminophenol;2,6-dinitrophenol?
The canonical SMILES for 2,6-diaminophenol;2,6-dinitrophenol is Nc1cccc(N)c1O.O=[N+]([O-])c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2,6-diaminophenol;2,6-dinitrophenol?
The InChIKey is VLIGZBYZKKNKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O5.C6H8N2O/c9-6-4(7(10)11)2-1-3-5(6)8(12)13;7-4-2-1-3-5(8)6(4)9/h1-3,9H;1-3,9H,7-8H2.
What are the key properties of 2,6-diaminophenol;2,6-dinitrophenol?
2,6-diaminophenol;2,6-dinitrophenol has a molecular weight of 308.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminophenol;2,6-dinitrophenol is sourced from PubChem (CID 161330338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).