ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate

C12H19NO3 — CID 145068737

IUPACethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate
SMILESCC.CC(C)OC(=O)Cn1ccc(=O)cc1
InChIInChI=1S/C10H13NO3.C2H6/c1-8(2)14-10(13)7-11-5-3-9(12)4-6-11;1-2/h3-6,8H,7H2,1-2H3;1-2H3
InChIKeySUADOTIEBDJCCX-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds3

About ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate

ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate (PubChem CID 145068737) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Nameethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate
PubChem CID145068737
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate
SMILESCC.CC(C)OC(=O)Cn1ccc(=O)cc1
InChIInChI=1S/C10H13NO3.C2H6/c1-8(2)14-10(13)7-11-5-3-9(12)4-6-11;1-2/h3-6,8H,7H2,1-2H3;1-2H3
InChIKeySUADOTIEBDJCCX-UHFFFAOYSA-N
XLogP1.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate?
The IUPAC name of ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate (CID 145068737) is ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate.
What is the SMILES notation for ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate?
The canonical SMILES for ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate is CC.CC(C)OC(=O)Cn1ccc(=O)cc1.
What is the InChIKey of ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate?
The InChIKey is SUADOTIEBDJCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C2H6/c1-8(2)14-10(13)7-11-5-3-9(12)4-6-11;1-2/h3-6,8H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate?
ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 2-(4-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 145068737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).