5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one

C14H13N3O — CID 167418145

IUPAC5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one
SMILESO=C1CCC(/C=N/c2nccc3ccccc23)N1
InChIInChI=1S/C14H13N3O/c18-13-6-5-11(17-13)9-16-14-12-4-2-1-3-10(12)7-8-15-14/h1-4,7-9,11H,5-6H2,(H,17,18)/b16-9+
InChIKeyKVDVOWQGAVDOFZ-CXUHLZMHSA-N
MW239.28 g/mol
LogP2.22
Rot. Bonds2

About 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one

5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one (PubChem CID 167418145) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one
PubChem CID167418145
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one
SMILESO=C1CCC(/C=N/c2nccc3ccccc23)N1
InChIInChI=1S/C14H13N3O/c18-13-6-5-11(17-13)9-16-14-12-4-2-1-3-10(12)7-8-15-14/h1-4,7-9,11H,5-6H2,(H,17,18)/b16-9+
InChIKeyKVDVOWQGAVDOFZ-CXUHLZMHSA-N
XLogP2.22
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one?
The IUPAC name of 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one (CID 167418145) is 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one?
The canonical SMILES for 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one is O=C1CCC(/C=N/c2nccc3ccccc23)N1.
What is the InChIKey of 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one?
The InChIKey is KVDVOWQGAVDOFZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13N3O/c18-13-6-5-11(17-13)9-16-14-12-4-2-1-3-10(12)7-8-15-14/h1-4,7-9,11H,5-6H2,(H,17,18)/b16-9+.
What are the key properties of 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one?
5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one has a molecular weight of 239.28 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isoquinolin-1-yliminomethyl)pyrrolidin-2-one is sourced from PubChem (CID 167418145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).