(3-isoquinolin-4-yl-2-oxopropyl) acetate

C14H13NO3 — CID 162417122

IUPAC(3-isoquinolin-4-yl-2-oxopropyl) acetate
SMILESCC(=O)OCC(=O)Cc1cncc2ccccc12
InChIInChI=1S/C14H13NO3/c1-10(16)18-9-13(17)6-12-8-15-7-11-4-2-3-5-14(11)12/h2-5,7-8H,6,9H2,1H3
InChIKeyVFNNJGBXJJNYMS-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.91
Rot. Bonds4

About (3-isoquinolin-4-yl-2-oxopropyl) acetate

(3-isoquinolin-4-yl-2-oxopropyl) acetate (PubChem CID 162417122) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3-isoquinolin-4-yl-2-oxopropyl) acetate.

Molecular Properties

Compound Name(3-isoquinolin-4-yl-2-oxopropyl) acetate
PubChem CID162417122
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(3-isoquinolin-4-yl-2-oxopropyl) acetate
SMILESCC(=O)OCC(=O)Cc1cncc2ccccc12
InChIInChI=1S/C14H13NO3/c1-10(16)18-9-13(17)6-12-8-15-7-11-4-2-3-5-14(11)12/h2-5,7-8H,6,9H2,1H3
InChIKeyVFNNJGBXJJNYMS-UHFFFAOYSA-N
XLogP1.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-isoquinolin-4-yl-2-oxopropyl) acetate?
The IUPAC name of (3-isoquinolin-4-yl-2-oxopropyl) acetate (CID 162417122) is (3-isoquinolin-4-yl-2-oxopropyl) acetate.
What is the SMILES notation for (3-isoquinolin-4-yl-2-oxopropyl) acetate?
The canonical SMILES for (3-isoquinolin-4-yl-2-oxopropyl) acetate is CC(=O)OCC(=O)Cc1cncc2ccccc12.
What is the InChIKey of (3-isoquinolin-4-yl-2-oxopropyl) acetate?
The InChIKey is VFNNJGBXJJNYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10(16)18-9-13(17)6-12-8-15-7-11-4-2-3-5-14(11)12/h2-5,7-8H,6,9H2,1H3.
What are the key properties of (3-isoquinolin-4-yl-2-oxopropyl) acetate?
(3-isoquinolin-4-yl-2-oxopropyl) acetate has a molecular weight of 243.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isoquinolin-4-yl-2-oxopropyl) acetate is sourced from PubChem (CID 162417122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).