2-(2,4,6-trinitroanilino)phenol

C12H8N4O7 — CID 3704939

IUPAC2-(2,4,6-trinitroanilino)phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O7/c17-11-4-2-1-3-8(11)13-12-9(15(20)21)5-7(14(18)19)6-10(12)16(22)23/h1-6,13,17H
InChIKeySZULRCKZZUDMGB-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.86
Rot. Bonds5

About 2-(2,4,6-trinitroanilino)phenol

2-(2,4,6-trinitroanilino)phenol (PubChem CID 3704939) has the molecular formula C12H8N4O7 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-(2,4,6-trinitroanilino)phenol.

Molecular Properties

Compound Name2-(2,4,6-trinitroanilino)phenol
PubChem CID3704939
Molecular FormulaC12H8N4O7
Molecular Weight320.22 g/mol
Exact Mass320.04
IUPAC Name2-(2,4,6-trinitroanilino)phenol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O7/c17-11-4-2-1-3-8(11)13-12-9(15(20)21)5-7(14(18)19)6-10(12)16(22)23/h1-6,13,17H
InChIKeySZULRCKZZUDMGB-UHFFFAOYSA-N
XLogP2.86
TPSA161.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

HC Orange No. 1
CID 3846708
4-(2,4-Dinitroanilino)phenol
CID 3858081
2-(2,4-Dinitroanilino)phenol
CID 3100915
4-(2-Amino-4-nitroanilino)phenol
CID 3400678
1-(2-Hydroxy-3-nitro-phenyl)-3-phenyl-urea
CID 11414633
N',N'-diethyl-N-(2-nitrophenyl)propane-1,3-diamine;2,4,6-trinitrophenol
CID 243794
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 3786630
4-Chloro-2-(2,4-dinitroanilino)phenol
CID 5360153
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]amino}phenol
CID 3107879
4-[5-(4-Hydroxyanilino)-2,4-dinitroanilino]phenol
CID 155519203
2,4-Dinitro-2'-methoxydiphenylamine
CID 625801
N-(2-Hydroxy-3-nitrophenyl)acetamide
CID 5373390

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trinitroanilino)phenol?
The IUPAC name of 2-(2,4,6-trinitroanilino)phenol (CID 3704939) is 2-(2,4,6-trinitroanilino)phenol.
What is the SMILES notation for 2-(2,4,6-trinitroanilino)phenol?
The canonical SMILES for 2-(2,4,6-trinitroanilino)phenol is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4,6-trinitroanilino)phenol?
The InChIKey is SZULRCKZZUDMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O7/c17-11-4-2-1-3-8(11)13-12-9(15(20)21)5-7(14(18)19)6-10(12)16(22)23/h1-6,13,17H.
What are the key properties of 2-(2,4,6-trinitroanilino)phenol?
2-(2,4,6-trinitroanilino)phenol has a molecular weight of 320.22 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trinitroanilino)phenol is sourced from PubChem (CID 3704939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).