1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone

C9H11NO3 — CID 123393124

IUPAC1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone
SMILESCOC(O)c1ccc(C(C)=O)nc1
InChIInChI=1S/C9H11NO3/c1-6(11)8-4-3-7(5-10-8)9(12)13-2/h3-5,9,12H,1-2H3
InChIKeyUNTUOPZXRXHEIU-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.92
Rot. Bonds3

About 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone

1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone (PubChem CID 123393124) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone
PubChem CID123393124
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone
SMILESCOC(O)c1ccc(C(C)=O)nc1
InChIInChI=1S/C9H11NO3/c1-6(11)8-4-3-7(5-10-8)9(12)13-2/h3-5,9,12H,1-2H3
InChIKeyUNTUOPZXRXHEIU-UHFFFAOYSA-N
XLogP0.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone (CID 123393124) is 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone is COC(O)c1ccc(C(C)=O)nc1.
What is the InChIKey of 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone?
The InChIKey is UNTUOPZXRXHEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(11)8-4-3-7(5-10-8)9(12)13-2/h3-5,9,12H,1-2H3.
What are the key properties of 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone?
1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone has a molecular weight of 181.19 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[hydroxy(methoxy)methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 123393124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).