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

C13H14N2O — CID 168513599

IUPAC6-pyrrolidin-1-yl-2H-isoquinolin-3-one
SMILESO=c1cc2cc(N3CCCC3)ccc2c[nH]1
InChIInChI=1S/C13H14N2O/c16-13-8-11-7-12(15-5-1-2-6-15)4-3-10(11)9-14-13/h3-4,7-9H,1-2,5-6H2,(H,14,16)
InChIKeyLKJQNDSLRVUKOP-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.13
Rot. Bonds1

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

6-pyrrolidin-1-yl-2H-isoquinolin-3-one (PubChem CID 168513599) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-pyrrolidin-1-yl-2H-isoquinolin-3-one
PubChem CID168513599
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name6-pyrrolidin-1-yl-2H-isoquinolin-3-one
SMILESO=c1cc2cc(N3CCCC3)ccc2c[nH]1
InChIInChI=1S/C13H14N2O/c16-13-8-11-7-12(15-5-1-2-6-15)4-3-10(11)9-14-13/h3-4,7-9H,1-2,5-6H2,(H,14,16)
InChIKeyLKJQNDSLRVUKOP-UHFFFAOYSA-N
XLogP2.13
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
The IUPAC name of 6-pyrrolidin-1-yl-2H-isoquinolin-3-one (CID 168513599) is 6-pyrrolidin-1-yl-2H-isoquinolin-3-one.
What is the SMILES notation for 6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
The canonical SMILES for 6-pyrrolidin-1-yl-2H-isoquinolin-3-one is O=c1cc2cc(N3CCCC3)ccc2c[nH]1.
What is the InChIKey of 6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
The InChIKey is LKJQNDSLRVUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-8-11-7-12(15-5-1-2-6-15)4-3-10(11)9-14-13/h3-4,7-9H,1-2,5-6H2,(H,14,16).
What are the key properties of 6-pyrrolidin-1-yl-2H-isoquinolin-3-one?
6-pyrrolidin-1-yl-2H-isoquinolin-3-one has a molecular weight of 214.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-yl-2H-isoquinolin-3-one is sourced from PubChem (CID 168513599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).