5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one

C13H14BrNO — CID 101421122

IUPAC5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one
SMILESO=C1CC(N2CCCC2)c2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO/c14-9-3-4-10-11(7-9)12(8-13(10)16)15-5-1-2-6-15/h3-4,7,12H,1-2,5-6,8H2
InChIKeyBOJCRIBOZMTHKN-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.17
Rot. Bonds1

About 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one

5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one (PubChem CID 101421122) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one
PubChem CID101421122
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one
SMILESO=C1CC(N2CCCC2)c2cc(Br)ccc21
InChIInChI=1S/C13H14BrNO/c14-9-3-4-10-11(7-9)12(8-13(10)16)15-5-1-2-6-15/h3-4,7,12H,1-2,5-6,8H2
InChIKeyBOJCRIBOZMTHKN-UHFFFAOYSA-N
XLogP3.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3,5-dibromo-2,3-dihydroinden-1-one
CID 86326332
(3R)-5-bromo-3-(4-fluorophenyl)-2,3-dihydroinden-1-one
CID 125481529
N-[(1S)-6-bromo-3-oxo-1,2-dihydroinden-1-yl]acetamide
CID 91358406
5-bromo-2-pyrrolidin-1-ylbenzaldehyde
CID 23091126
9-bromo-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-6-one
CID 129248834
2-(6-bromo-1-hydroxy-3-oxo-1H-isoindol-2-yl)acetic acid
CID 91444435
(7S,14S)-17-bromo-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 178045267
7-bromo-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114673081
6-bromo-2-(2-fluorophenyl)-2,3-dihydrochromen-4-one
CID 58424087
(6aS)-2-bromo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-6,12-dione
CID 7333265
1-(3-oxo-1,2-dihydroinden-1-yl)pyrrolidin-2-one
CID 11252890
2-bromo-9-nitroso-9H-fluorene
CID 90968481

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
The IUPAC name of 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one (CID 101421122) is 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one is O=C1CC(N2CCCC2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
The InChIKey is BOJCRIBOZMTHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-9-3-4-10-11(7-9)12(8-13(10)16)15-5-1-2-6-15/h3-4,7,12H,1-2,5-6,8H2.
What are the key properties of 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one?
5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one has a molecular weight of 280.16 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pyrrolidin-1-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 101421122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).