3-(2,4-dinitroanilino)phenol

C12H9N3O5 — CID 2827246

IUPAC3-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2cccc(O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c16-10-3-1-2-8(6-10)13-11-5-4-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKeyCPLOONONGQPDEM-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.95
Rot. Bonds4

About 3-(2,4-dinitroanilino)phenol

3-(2,4-dinitroanilino)phenol (PubChem CID 2827246) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)phenol.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)phenol
PubChem CID2827246
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name3-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2cccc(O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c16-10-3-1-2-8(6-10)13-11-5-4-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKeyCPLOONONGQPDEM-UHFFFAOYSA-N
XLogP2.95
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
4-Hydroxypropylamino-3-Nitrophenol
CID 5463795
2,4-Dinitro-3'-methoxydiphenylamine
CID 4427822
N-(4-hydroxy-2-nitrophenyl)acetamide
CID 4024832
N-(3-Methoxyphenyl)picrylamine
CID 473558
3-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 3107881
4-[5-(4-Hydroxyanilino)-2,4-dinitroanilino]phenol
CID 155519203
Phenol, 3-(methylamino)-4-nitro-
CID 146175
2-[(2,4,6-Trinitrophenyl)amino]phenol
CID 3704939

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)phenol?
The IUPAC name of 3-(2,4-dinitroanilino)phenol (CID 2827246) is 3-(2,4-dinitroanilino)phenol.
What is the SMILES notation for 3-(2,4-dinitroanilino)phenol?
The canonical SMILES for 3-(2,4-dinitroanilino)phenol is O=[N+]([O-])c1ccc(Nc2cccc(O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dinitroanilino)phenol?
The InChIKey is CPLOONONGQPDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-10-3-1-2-8(6-10)13-11-5-4-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H.
What are the key properties of 3-(2,4-dinitroanilino)phenol?
3-(2,4-dinitroanilino)phenol has a molecular weight of 275.22 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)phenol is sourced from PubChem (CID 2827246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).