3-[(3,5-dinitro-4-pyridinyl)amino]phenol

C11H8N4O5 — CID 2859749

IUPAC3-[(3,5-dinitro-4-pyridinyl)amino]phenol
SMILESO=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIInChI=1S/C11H8N4O5/c16-8-3-1-2-7(4-8)13-11-9(14(17)18)5-12-6-10(11)15(19)20/h1-6,16H,(H,12,13)
InChIKeyPNSVEOKQAAHOLS-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.35
Rot. Bonds4

About 3-[(3,5-dinitro-4-pyridinyl)amino]phenol

3-[(3,5-dinitro-4-pyridinyl)amino]phenol (PubChem CID 2859749) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[(3,5-dinitro-4-pyridinyl)amino]phenol.

Molecular Properties

Compound Name3-[(3,5-dinitro-4-pyridinyl)amino]phenol
PubChem CID2859749
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name3-[(3,5-dinitro-4-pyridinyl)amino]phenol
SMILESO=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIInChI=1S/C11H8N4O5/c16-8-3-1-2-7(4-8)13-11-9(14(17)18)5-12-6-10(11)15(19)20/h1-6,16H,(H,12,13)
InChIKeyPNSVEOKQAAHOLS-UHFFFAOYSA-N
XLogP2.35
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dinitro-4-pyridinyl)amino]phenol?
The IUPAC name of 3-[(3,5-dinitro-4-pyridinyl)amino]phenol (CID 2859749) is 3-[(3,5-dinitro-4-pyridinyl)amino]phenol.
What is the SMILES notation for 3-[(3,5-dinitro-4-pyridinyl)amino]phenol?
The canonical SMILES for 3-[(3,5-dinitro-4-pyridinyl)amino]phenol is O=[N+]([O-])c1cncc([N+](=O)[O-])c1Nc1cccc(O)c1.
What is the InChIKey of 3-[(3,5-dinitro-4-pyridinyl)amino]phenol?
The InChIKey is PNSVEOKQAAHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-8-3-1-2-7(4-8)13-11-9(14(17)18)5-12-6-10(11)15(19)20/h1-6,16H,(H,12,13).
What are the key properties of 3-[(3,5-dinitro-4-pyridinyl)amino]phenol?
3-[(3,5-dinitro-4-pyridinyl)amino]phenol has a molecular weight of 276.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dinitro-4-pyridinyl)amino]phenol is sourced from PubChem (CID 2859749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).