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

C12H7N5O9 — CID 71415768

IUPAC4-nitro-2-(2,4,6-trinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7N5O9/c18-11-2-1-6(14(19)20)3-8(11)13-12-9(16(23)24)4-7(15(21)22)5-10(12)17(25)26/h1-5,13,18H
InChIKeyNUWBLDAYEQDKLA-UHFFFAOYSA-N
MW365.21 g/mol
LogP2.77
Rot. Bonds6

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

4-nitro-2-(2,4,6-trinitroanilino)phenol (PubChem CID 71415768) has the molecular formula C12H7N5O9 and a molecular weight of 365.21 g/mol. Its IUPAC name is 4-nitro-2-(2,4,6-trinitroanilino)phenol.

Molecular Properties

Compound Name4-nitro-2-(2,4,6-trinitroanilino)phenol
PubChem CID71415768
Molecular FormulaC12H7N5O9
Molecular Weight365.21 g/mol
Exact Mass365.02
IUPAC Name4-nitro-2-(2,4,6-trinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H7N5O9/c18-11-2-1-6(14(19)20)3-8(11)13-12-9(16(23)24)4-7(15(21)22)5-10(12)17(25)26/h1-5,13,18H
InChIKeyNUWBLDAYEQDKLA-UHFFFAOYSA-N
XLogP2.77
TPSA204.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
Acetamide, N-(2-hydroxy-5-nitrophenyl)-
CID 3292867
1-(2-Hydroxy-5-nitro-phenyl)-3-phenyl-urea
CID 11818139
N',N'-diethyl-N-(2-nitrophenyl)propane-1,3-diamine;2,4,6-trinitrophenol
CID 243794
4-Chloro-2-(2,4-dinitroanilino)phenol
CID 5360153
4-[5-(4-Hydroxyanilino)-2,4-dinitroanilino]phenol
CID 155519203
2-[(2,4,6-Trinitrophenyl)amino]phenol
CID 3704939
3-(2,4-Dinitroanilino)phenol
CID 2827246
2-(2-Nitroanilino)phenol
CID 14224815

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2,4,6-trinitroanilino)phenol?
The IUPAC name of 4-nitro-2-(2,4,6-trinitroanilino)phenol (CID 71415768) is 4-nitro-2-(2,4,6-trinitroanilino)phenol.
What is the SMILES notation for 4-nitro-2-(2,4,6-trinitroanilino)phenol?
The canonical SMILES for 4-nitro-2-(2,4,6-trinitroanilino)phenol is O=[N+]([O-])c1ccc(O)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-nitro-2-(2,4,6-trinitroanilino)phenol?
The InChIKey is NUWBLDAYEQDKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O9/c18-11-2-1-6(14(19)20)3-8(11)13-12-9(16(23)24)4-7(15(21)22)5-10(12)17(25)26/h1-5,13,18H.
What are the key properties of 4-nitro-2-(2,4,6-trinitroanilino)phenol?
4-nitro-2-(2,4,6-trinitroanilino)phenol has a molecular weight of 365.21 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2,4,6-trinitroanilino)phenol is sourced from PubChem (CID 71415768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).