acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate

C14H16N2O5 — CID 71431183

IUPACacetic acid;1H-pyridin-2-one;pyridin-2-yl acetate
SMILESCC(=O)O.CC(=O)Oc1ccccn1.O=c1cccc[nH]1
InChIInChI=1S/C7H7NO2.C5H5NO.C2H4O2/c1-6(9)10-7-4-2-3-5-8-7;7-5-3-1-2-4-6-5;1-2(3)4/h2-5H,1H3;1-4H,(H,6,7);1H3,(H,3,4)
InChIKeyRNNAPVAFHDOMPS-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.47
Rot. Bonds1

About acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate

acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate (PubChem CID 71431183) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate.

Molecular Properties

Compound Nameacetic acid;1H-pyridin-2-one;pyridin-2-yl acetate
PubChem CID71431183
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameacetic acid;1H-pyridin-2-one;pyridin-2-yl acetate
SMILESCC(=O)O.CC(=O)Oc1ccccn1.O=c1cccc[nH]1
InChIInChI=1S/C7H7NO2.C5H5NO.C2H4O2/c1-6(9)10-7-4-2-3-5-8-7;7-5-3-1-2-4-6-5;1-2(3)4/h2-5H,1H3;1-4H,(H,6,7);1H3,(H,3,4)
InChIKeyRNNAPVAFHDOMPS-UHFFFAOYSA-N
XLogP1.47
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate?
The IUPAC name of acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate (CID 71431183) is acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate.
What is the SMILES notation for acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate?
The canonical SMILES for acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate is CC(=O)O.CC(=O)Oc1ccccn1.O=c1cccc[nH]1.
What is the InChIKey of acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate?
The InChIKey is RNNAPVAFHDOMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C5H5NO.C2H4O2/c1-6(9)10-7-4-2-3-5-8-7;7-5-3-1-2-4-6-5;1-2(3)4/h2-5H,1H3;1-4H,(H,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate?
acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate has a molecular weight of 292.29 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1H-pyridin-2-one;pyridin-2-yl acetate is sourced from PubChem (CID 71431183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).