(5-acetyl-3-pyridinyl)methyl formate

C9H9NO3 — CID 174962046

IUPAC(5-acetyl-3-pyridinyl)methyl formate
SMILESCC(=O)c1cncc(COC=O)c1
InChIInChI=1S/C9H9NO3/c1-7(12)9-2-8(3-10-4-9)5-13-6-11/h2-4,6H,5H2,1H3
InChIKeyRRKCVHNGABNMRK-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.96
Rot. Bonds4

About (5-acetyl-3-pyridinyl)methyl formate

(5-acetyl-3-pyridinyl)methyl formate (PubChem CID 174962046) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (5-acetyl-3-pyridinyl)methyl formate.

Molecular Properties

Compound Name(5-acetyl-3-pyridinyl)methyl formate
PubChem CID174962046
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(5-acetyl-3-pyridinyl)methyl formate
SMILESCC(=O)c1cncc(COC=O)c1
InChIInChI=1S/C9H9NO3/c1-7(12)9-2-8(3-10-4-9)5-13-6-11/h2-4,6H,5H2,1H3
InChIKeyRRKCVHNGABNMRK-UHFFFAOYSA-N
XLogP0.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-3-pyridinyl)methyl formate?
The IUPAC name of (5-acetyl-3-pyridinyl)methyl formate (CID 174962046) is (5-acetyl-3-pyridinyl)methyl formate.
What is the SMILES notation for (5-acetyl-3-pyridinyl)methyl formate?
The canonical SMILES for (5-acetyl-3-pyridinyl)methyl formate is CC(=O)c1cncc(COC=O)c1.
What is the InChIKey of (5-acetyl-3-pyridinyl)methyl formate?
The InChIKey is RRKCVHNGABNMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-7(12)9-2-8(3-10-4-9)5-13-6-11/h2-4,6H,5H2,1H3.
What are the key properties of (5-acetyl-3-pyridinyl)methyl formate?
(5-acetyl-3-pyridinyl)methyl formate has a molecular weight of 179.17 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-3-pyridinyl)methyl formate is sourced from PubChem (CID 174962046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).