(2,2-diacetyl-1-amino-3-pyridinyl) acetate

C11H14N2O4 — CID 66651740

IUPAC(2,2-diacetyl-1-amino-3-pyridinyl) acetate
SMILESCC(=O)OC1=CC=CN(N)C1(C(C)=O)C(C)=O
InChIInChI=1S/C11H14N2O4/c1-7(14)11(8(2)15)10(17-9(3)16)5-4-6-13(11)12/h4-6H,12H2,1-3H3
InChIKeyBJSHQBQKIQUSQP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.05
Rot. Bonds3

About (2,2-diacetyl-1-amino-3-pyridinyl) acetate

(2,2-diacetyl-1-amino-3-pyridinyl) acetate (PubChem CID 66651740) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2,2-diacetyl-1-amino-3-pyridinyl) acetate.

Molecular Properties

Compound Name(2,2-diacetyl-1-amino-3-pyridinyl) acetate
PubChem CID66651740
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2,2-diacetyl-1-amino-3-pyridinyl) acetate
SMILESCC(=O)OC1=CC=CN(N)C1(C(C)=O)C(C)=O
InChIInChI=1S/C11H14N2O4/c1-7(14)11(8(2)15)10(17-9(3)16)5-4-6-13(11)12/h4-6H,12H2,1-3H3
InChIKeyBJSHQBQKIQUSQP-UHFFFAOYSA-N
XLogP0.05
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-diacetyl-1-amino-3-pyridinyl) acetate?
The IUPAC name of (2,2-diacetyl-1-amino-3-pyridinyl) acetate (CID 66651740) is (2,2-diacetyl-1-amino-3-pyridinyl) acetate.
What is the SMILES notation for (2,2-diacetyl-1-amino-3-pyridinyl) acetate?
The canonical SMILES for (2,2-diacetyl-1-amino-3-pyridinyl) acetate is CC(=O)OC1=CC=CN(N)C1(C(C)=O)C(C)=O.
What is the InChIKey of (2,2-diacetyl-1-amino-3-pyridinyl) acetate?
The InChIKey is BJSHQBQKIQUSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(14)11(8(2)15)10(17-9(3)16)5-4-6-13(11)12/h4-6H,12H2,1-3H3.
What are the key properties of (2,2-diacetyl-1-amino-3-pyridinyl) acetate?
(2,2-diacetyl-1-amino-3-pyridinyl) acetate has a molecular weight of 238.24 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diacetyl-1-amino-3-pyridinyl) acetate is sourced from PubChem (CID 66651740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).