2,4,6-trinitro-3-(2-nitrophenyl)phenol

C12H6N4O9 — CID 22345898

IUPAC2,4,6-trinitro-3-(2-nitrophenyl)phenol
SMILESO=[N+]([O-])c1ccccc1-c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O9/c17-12-9(15(22)23)5-8(14(20)21)10(11(12)16(24)25)6-3-1-2-4-7(6)13(18)19/h1-5,17H
InChIKeyOCCIVEAUDNQWHZ-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.69
Rot. Bonds5

About 2,4,6-trinitro-3-(2-nitrophenyl)phenol

2,4,6-trinitro-3-(2-nitrophenyl)phenol (PubChem CID 22345898) has the molecular formula C12H6N4O9 and a molecular weight of 350.20 g/mol. Its IUPAC name is 2,4,6-trinitro-3-(2-nitrophenyl)phenol.

Molecular Properties

Compound Name2,4,6-trinitro-3-(2-nitrophenyl)phenol
PubChem CID22345898
Molecular FormulaC12H6N4O9
Molecular Weight350.20 g/mol
Exact Mass350.01
IUPAC Name2,4,6-trinitro-3-(2-nitrophenyl)phenol
SMILESO=[N+]([O-])c1ccccc1-c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H6N4O9/c17-12-9(15(22)23)5-8(14(20)21)10(11(12)16(24)25)6-3-1-2-4-7(6)13(18)19/h1-5,17H
InChIKeyOCCIVEAUDNQWHZ-UHFFFAOYSA-N
XLogP2.69
TPSA192.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,4,6-trinitrobenzene-1,3-diol
CID 20534541
2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
CID 14927164
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
CID 136827509
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
5-hydroxy-3,7-bis(2-nitrophenyl)pyrano[3,2-g]chromene-4,6-dione
CID 127050398
disodium;hydride;2-nitrophenol
CID 174745512
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
methanol;2-nitrophenol
CID 157303764

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trinitro-3-(2-nitrophenyl)phenol?
The IUPAC name of 2,4,6-trinitro-3-(2-nitrophenyl)phenol (CID 22345898) is 2,4,6-trinitro-3-(2-nitrophenyl)phenol.
What is the SMILES notation for 2,4,6-trinitro-3-(2-nitrophenyl)phenol?
The canonical SMILES for 2,4,6-trinitro-3-(2-nitrophenyl)phenol is O=[N+]([O-])c1ccccc1-c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-].
What is the InChIKey of 2,4,6-trinitro-3-(2-nitrophenyl)phenol?
The InChIKey is OCCIVEAUDNQWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O9/c17-12-9(15(22)23)5-8(14(20)21)10(11(12)16(24)25)6-3-1-2-4-7(6)13(18)19/h1-5,17H.
What are the key properties of 2,4,6-trinitro-3-(2-nitrophenyl)phenol?
2,4,6-trinitro-3-(2-nitrophenyl)phenol has a molecular weight of 350.20 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitro-3-(2-nitrophenyl)phenol is sourced from PubChem (CID 22345898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).