2,3-dinitrophenol;2,3,4-trinitrophenol

C12H7N5O12 — CID 88658203

IUPAC2,3-dinitrophenol;2,3,4-trinitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C6H3N3O7.C6H4N2O5/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-2,10H;1-3,9H
InChIKeyKXXXHVBVNBOQPI-UHFFFAOYSA-N
MW413.21 g/mol
LogP2.33
Rot. Bonds5

About 2,3-dinitrophenol;2,3,4-trinitrophenol

2,3-dinitrophenol;2,3,4-trinitrophenol (PubChem CID 88658203) has the molecular formula C12H7N5O12 and a molecular weight of 413.21 g/mol. Its IUPAC name is 2,3-dinitrophenol;2,3,4-trinitrophenol.

Molecular Properties

Compound Name2,3-dinitrophenol;2,3,4-trinitrophenol
PubChem CID88658203
Molecular FormulaC12H7N5O12
Molecular Weight413.21 g/mol
Exact Mass413.01
IUPAC Name2,3-dinitrophenol;2,3,4-trinitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C6H3N3O7.C6H4N2O5/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-2,10H;1-3,9H
InChIKeyKXXXHVBVNBOQPI-UHFFFAOYSA-N
XLogP2.33
TPSA256.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrophenol;2,3,4-trinitrophenol?
The IUPAC name of 2,3-dinitrophenol;2,3,4-trinitrophenol (CID 88658203) is 2,3-dinitrophenol;2,3,4-trinitrophenol.
What is the SMILES notation for 2,3-dinitrophenol;2,3,4-trinitrophenol?
The canonical SMILES for 2,3-dinitrophenol;2,3,4-trinitrophenol is O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrophenol;2,3,4-trinitrophenol?
The InChIKey is KXXXHVBVNBOQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O7.C6H4N2O5/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16;9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-2,10H;1-3,9H.
What are the key properties of 2,3-dinitrophenol;2,3,4-trinitrophenol?
2,3-dinitrophenol;2,3,4-trinitrophenol has a molecular weight of 413.21 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrophenol;2,3,4-trinitrophenol is sourced from PubChem (CID 88658203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).