3,4,5-trinitro-2-phenylphenol

C12H7N3O7 — CID 87364984

IUPAC3,4,5-trinitro-2-phenylphenol
SMILESO=[N+]([O-])c1cc(O)c(-c2ccccc2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O7/c16-9-6-8(13(17)18)11(14(19)20)12(15(21)22)10(9)7-4-2-1-3-5-7/h1-6,16H
InChIKeyMJFGITTWJFOLBC-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.78
Rot. Bonds4

About 3,4,5-trinitro-2-phenylphenol

3,4,5-trinitro-2-phenylphenol (PubChem CID 87364984) has the molecular formula C12H7N3O7 and a molecular weight of 305.20 g/mol. Its IUPAC name is 3,4,5-trinitro-2-phenylphenol.

Molecular Properties

Compound Name3,4,5-trinitro-2-phenylphenol
PubChem CID87364984
Molecular FormulaC12H7N3O7
Molecular Weight305.20 g/mol
Exact Mass305.03
IUPAC Name3,4,5-trinitro-2-phenylphenol
SMILESO=[N+]([O-])c1cc(O)c(-c2ccccc2)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O7/c16-9-6-8(13(17)18)11(14(19)20)12(15(21)22)10(9)7-4-2-1-3-5-7/h1-6,16H
InChIKeyMJFGITTWJFOLBC-UHFFFAOYSA-N
XLogP2.78
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-2,3,5,6-tetraphenylphenol
CID 118436800
sodium;hydride;3-nitro-2-phenylphenol
CID 175105710
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
2-nitro-4-phenylphenol
CID 13447
CID 158436799
CID 158436799
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
ethane;2-nitro-4-phenylphenol
CID 142062484
CID 159716735
CID 159716735
CID 175833655
CID 175833655
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
1,2,3-trinitronaphthalene
CID 22719066

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trinitro-2-phenylphenol?
The IUPAC name of 3,4,5-trinitro-2-phenylphenol (CID 87364984) is 3,4,5-trinitro-2-phenylphenol.
What is the SMILES notation for 3,4,5-trinitro-2-phenylphenol?
The canonical SMILES for 3,4,5-trinitro-2-phenylphenol is O=[N+]([O-])c1cc(O)c(-c2ccccc2)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 3,4,5-trinitro-2-phenylphenol?
The InChIKey is MJFGITTWJFOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O7/c16-9-6-8(13(17)18)11(14(19)20)12(15(21)22)10(9)7-4-2-1-3-5-7/h1-6,16H.
What are the key properties of 3,4,5-trinitro-2-phenylphenol?
3,4,5-trinitro-2-phenylphenol has a molecular weight of 305.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trinitro-2-phenylphenol is sourced from PubChem (CID 87364984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).