5-amino-2,3,4-trinitrophenol

C6H4N4O7 — CID 174982117

IUPAC5-amino-2,3,4-trinitrophenol
SMILESNc1cc(O)c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O7/c7-2-1-3(11)5(9(14)15)6(10(16)17)4(2)8(12)13/h1,11H,7H2
InChIKeyCSWNJQGNTVXTGG-UHFFFAOYSA-N
MW244.12 g/mol
LogP0.70
Rot. Bonds3

About 5-amino-2,3,4-trinitrophenol

5-amino-2,3,4-trinitrophenol (PubChem CID 174982117) has the molecular formula C6H4N4O7 and a molecular weight of 244.12 g/mol. Its IUPAC name is 5-amino-2,3,4-trinitrophenol.

Molecular Properties

Compound Name5-amino-2,3,4-trinitrophenol
PubChem CID174982117
Molecular FormulaC6H4N4O7
Molecular Weight244.12 g/mol
Exact Mass244.01
IUPAC Name5-amino-2,3,4-trinitrophenol
SMILESNc1cc(O)c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H4N4O7/c7-2-1-3(11)5(9(14)15)6(10(16)17)4(2)8(12)13/h1,11H,7H2
InChIKeyCSWNJQGNTVXTGG-UHFFFAOYSA-N
XLogP0.70
TPSA175.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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CID 158436799
CID 158436799
4,5-dinitrobenzene-1,3-diamine
CID 22168448
CID 175833655
CID 175833655
CID 159716735
CID 159716735
3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 169031222
3,5-dimethoxy-2-nitrophenol
CID 10965507
3-amino-4,5-dinitrobenzamide
CID 131501988
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
2-amino-6-bromo-4-fluoro-3-nitrophenol
CID 90409818
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3,4-trinitrophenol?
The IUPAC name of 5-amino-2,3,4-trinitrophenol (CID 174982117) is 5-amino-2,3,4-trinitrophenol.
What is the SMILES notation for 5-amino-2,3,4-trinitrophenol?
The canonical SMILES for 5-amino-2,3,4-trinitrophenol is Nc1cc(O)c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 5-amino-2,3,4-trinitrophenol?
The InChIKey is CSWNJQGNTVXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O7/c7-2-1-3(11)5(9(14)15)6(10(16)17)4(2)8(12)13/h1,11H,7H2.
What are the key properties of 5-amino-2,3,4-trinitrophenol?
5-amino-2,3,4-trinitrophenol has a molecular weight of 244.12 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3,4-trinitrophenol is sourced from PubChem (CID 174982117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).