1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one

C12H17NO2 — CID 176934932

IUPAC1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cccnc1COC(C)C
InChIInChI=1S/C12H17NO2/c1-4-12(14)10-6-5-7-13-11(10)8-15-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyHQQMJMQXCBDCFC-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one

1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one (PubChem CID 176934932) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one
PubChem CID176934932
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one
SMILESCCC(=O)c1cccnc1COC(C)C
InChIInChI=1S/C12H17NO2/c1-4-12(14)10-6-5-7-13-11(10)8-15-9(2)3/h5-7,9H,4,8H2,1-3H3
InChIKeyHQQMJMQXCBDCFC-UHFFFAOYSA-N
XLogP2.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one (CID 176934932) is 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one is CCC(=O)c1cccnc1COC(C)C.
What is the InChIKey of 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one?
The InChIKey is HQQMJMQXCBDCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-12(14)10-6-5-7-13-11(10)8-15-9(2)3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one?
1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propan-2-yloxymethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 176934932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).