6-pentan-3-yl-2H-isoquinolin-1-one

C14H17NO — CID 67475495

IUPAC6-pentan-3-yl-2H-isoquinolin-1-one
SMILESCCC(CC)c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C14H17NO/c1-3-10(4-2)11-5-6-13-12(9-11)7-8-15-14(13)16/h5-10H,3-4H2,1-2H3,(H,15,16)
InChIKeyKFMRRPOQTVMDHE-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.43
Rot. Bonds3

About 6-pentan-3-yl-2H-isoquinolin-1-one

6-pentan-3-yl-2H-isoquinolin-1-one (PubChem CID 67475495) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 6-pentan-3-yl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-pentan-3-yl-2H-isoquinolin-1-one
PubChem CID67475495
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name6-pentan-3-yl-2H-isoquinolin-1-one
SMILESCCC(CC)c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C14H17NO/c1-3-10(4-2)11-5-6-13-12(9-11)7-8-15-14(13)16/h5-10H,3-4H2,1-2H3,(H,15,16)
InChIKeyKFMRRPOQTVMDHE-UHFFFAOYSA-N
XLogP3.43
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-pentan-3-yl-2H-isoquinolin-1-one?
The IUPAC name of 6-pentan-3-yl-2H-isoquinolin-1-one (CID 67475495) is 6-pentan-3-yl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-pentan-3-yl-2H-isoquinolin-1-one?
The canonical SMILES for 6-pentan-3-yl-2H-isoquinolin-1-one is CCC(CC)c1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of 6-pentan-3-yl-2H-isoquinolin-1-one?
The InChIKey is KFMRRPOQTVMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-10(4-2)11-5-6-13-12(9-11)7-8-15-14(13)16/h5-10H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 6-pentan-3-yl-2H-isoquinolin-1-one?
6-pentan-3-yl-2H-isoquinolin-1-one has a molecular weight of 215.30 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentan-3-yl-2H-isoquinolin-1-one is sourced from PubChem (CID 67475495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).