[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate

C13H11N3O4 — CID 67910376

IUPAC[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4/c1-9(17)20-11-4-2-10(3-5-11)15-12-6-7-14-8-13(12)16(18)19/h2-8H,1H3,(H,14,15)
InChIKeyDHQOCGJKERQNLZ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.66
Rot. Bonds4

About [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate

[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate (PubChem CID 67910376) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
PubChem CID67910376
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4/c1-9(17)20-11-4-2-10(3-5-11)15-12-6-7-14-8-13(12)16(18)19/h2-8H,1H3,(H,14,15)
InChIKeyDHQOCGJKERQNLZ-UHFFFAOYSA-N
XLogP2.66
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate?
The IUPAC name of [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate (CID 67910376) is [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate.
What is the SMILES notation for [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate?
The canonical SMILES for [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate is CC(=O)Oc1ccc(Nc2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate?
The InChIKey is DHQOCGJKERQNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-9(17)20-11-4-2-10(3-5-11)15-12-6-7-14-8-13(12)16(18)19/h2-8H,1H3,(H,14,15).
What are the key properties of [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate?
[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate has a molecular weight of 273.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate is sourced from PubChem (CID 67910376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).