6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one

C15H19BrN2O — CID 14975972

IUPAC6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
SMILESCCN1CCCC1CN1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C15H19BrN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeySWOKTHSFQZNQHC-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.89
Rot. Bonds3

About 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one

6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one (PubChem CID 14975972) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
PubChem CID14975972
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one
SMILESCCN1CCCC1CN1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C15H19BrN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeySWOKTHSFQZNQHC-UHFFFAOYSA-N
XLogP2.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 44435680
4-Bromo-N-methylphthalimide
CID 790105
3,4-Dibromo-N-methyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548221
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
4-Bromo-N-isobutyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548238
4-bromo-N-methyl-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
CID 45259478
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
3-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)-N~1~-cyclohexylpropanamide
CID 6456979
(2S,3S)-2-amino-1-(5-bromoisoindolin-2-yl)-3-methylpentan-1-one
CID 44560551
2-[(1-Ethylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 14975974
2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 4588418
4-Bromo-2-methylisoindolin-1-one
CID 21907534

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one (CID 14975972) is 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one is CCN1CCCC1CN1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one?
The InChIKey is SWOKTHSFQZNQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3.
What are the key properties of 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one?
6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one has a molecular weight of 323.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 14975972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).