4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one

C14H14BrNO2 — CID 168505993

IUPAC4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
SMILESO=C1CCc2ccc(N3CC(CBr)CC3=O)cc21
InChIInChI=1S/C14H14BrNO2/c15-7-9-5-14(18)16(8-9)11-3-1-10-2-4-13(17)12(10)6-11/h1,3,6,9H,2,4-5,7-8H2
InChIKeyNAJJUDZKAXLGIO-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.56
Rot. Bonds2

About 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one (PubChem CID 168505993) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
PubChem CID168505993
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
SMILESO=C1CCc2ccc(N3CC(CBr)CC3=O)cc21
InChIInChI=1S/C14H14BrNO2/c15-7-9-5-14(18)16(8-9)11-3-1-10-2-4-13(17)12(10)6-11/h1,3,6,9H,2,4-5,7-8H2
InChIKeyNAJJUDZKAXLGIO-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168661104
[5-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674345
4-(bromomethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168505492
4-(bromomethyl)-1-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168503520
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
5-oxo-1-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-sulfonyl chloride
CID 168712750
4-(chloromethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168508813
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709894

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one (CID 168505993) is 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one is O=C1CCc2ccc(N3CC(CBr)CC3=O)cc21.
What is the InChIKey of 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one?
The InChIKey is NAJJUDZKAXLGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-7-9-5-14(18)16(8-9)11-3-1-10-2-4-13(17)12(10)6-11/h1,3,6,9H,2,4-5,7-8H2.
What are the key properties of 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one has a molecular weight of 308.18 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168505993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).