2-(2,4-dinitroanilino)phenol

C12H9N3O5 — CID 3100915

IUPAC2-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c16-12-4-2-1-3-10(12)13-9-6-5-8(14(17)18)7-11(9)15(19)20/h1-7,13,16H
InChIKeyIKBVHBLOMZBKQR-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.95
Rot. Bonds4

About 2-(2,4-dinitroanilino)phenol

2-(2,4-dinitroanilino)phenol (PubChem CID 3100915) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)phenol.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)phenol
PubChem CID3100915
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name2-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O5/c16-12-4-2-1-3-10(12)13-9-6-5-8(14(17)18)7-11(9)15(19)20/h1-7,13,16H
InChIKeyIKBVHBLOMZBKQR-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)phenol?
The IUPAC name of 2-(2,4-dinitroanilino)phenol (CID 3100915) is 2-(2,4-dinitroanilino)phenol.
What is the SMILES notation for 2-(2,4-dinitroanilino)phenol?
The canonical SMILES for 2-(2,4-dinitroanilino)phenol is O=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitroanilino)phenol?
The InChIKey is IKBVHBLOMZBKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-12-4-2-1-3-10(12)13-9-6-5-8(14(17)18)7-11(9)15(19)20/h1-7,13,16H.
What are the key properties of 2-(2,4-dinitroanilino)phenol?
2-(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 2-(2,4-dinitroanilino)phenol is sourced from PubChem (CID 3100915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).