1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one

C16H17BrN2O — CID 122198638

IUPAC1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one
SMILESC#CCN1CCC(N2CCCC2=O)c2cc(Br)ccc21
InChIInChI=1S/C16H17BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
InChIKeyJBBGVFQMCRZEQA-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.96
Rot. Bonds2

About 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one

1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one (PubChem CID 122198638) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one
PubChem CID122198638
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one
SMILESC#CCN1CCC(N2CCCC2=O)c2cc(Br)ccc21
InChIInChI=1S/C16H17BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
InChIKeyJBBGVFQMCRZEQA-UHFFFAOYSA-N
XLogP2.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one (CID 122198638) is 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one is C#CCN1CCC(N2CCCC2=O)c2cc(Br)ccc21.
What is the InChIKey of 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one?
The InChIKey is JBBGVFQMCRZEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2.
What are the key properties of 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one?
1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one has a molecular weight of 333.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-prop-2-ynyl-3,4-dihydro-2H-quinolin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 122198638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).