4-(2,4-dinitroanilino)phenol

C12H9N3O5 — CID 3858081

IUPAC4-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKeyBCPQALWAROJVLE-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.95
Rot. Bonds4

About 4-(2,4-dinitroanilino)phenol

4-(2,4-dinitroanilino)phenol (PubChem CID 3858081) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-(2,4-dinitroanilino)phenol.

Molecular Properties

Compound Name4-(2,4-dinitroanilino)phenol
PubChem CID3858081
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name4-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H
InChIKeyBCPQALWAROJVLE-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': 'hydroquinone', '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
2,4-Dinitro-4'-methoxydiphenylamine
CID 260958
2-(2,4-Dinitroanilino)phenol
CID 3100915
4-(2-Amino-4-nitroanilino)phenol
CID 3400678
4-(2,4-Dinitrophenylazo)phenol
CID 81192
N',N'-diethyl-N-(2-nitrophenyl)propane-1,3-diamine;2,4,6-trinitrophenol
CID 243794
4-[2,6-Dinitro-4-(trifluoromethyl)anilino]phenol
CID 46229619
N-(4-Methoxyphenyl)picrylamine
CID 4257825
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitroanilino)phenol?
The IUPAC name of 4-(2,4-dinitroanilino)phenol (CID 3858081) is 4-(2,4-dinitroanilino)phenol.
What is the SMILES notation for 4-(2,4-dinitroanilino)phenol?
The canonical SMILES for 4-(2,4-dinitroanilino)phenol is O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dinitroanilino)phenol?
The InChIKey is BCPQALWAROJVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)15(19)20/h1-7,13,16H.
What are the key properties of 4-(2,4-dinitroanilino)phenol?
4-(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 4-(2,4-dinitroanilino)phenol is sourced from PubChem (CID 3858081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).