4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one

C14H12Br2N2O2 — CID 168505960

IUPAC4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H12Br2N2O2/c15-7-9-4-13(19)18(8-9)14-6-12(17-20-14)10-2-1-3-11(16)5-10/h1-3,5-6,9H,4,7-8H2
InChIKeyKSHLENSNZBMOOT-UHFFFAOYSA-N
MW400.07 g/mol
LogP3.85
Rot. Bonds3

About 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one

4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 168505960) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID168505960
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(-c2cccc(Br)c2)no1
InChIInChI=1S/C14H12Br2N2O2/c15-7-9-4-13(19)18(8-9)14-6-12(17-20-14)10-2-1-3-11(16)5-10/h1-3,5-6,9H,4,7-8H2
InChIKeyKSHLENSNZBMOOT-UHFFFAOYSA-N
XLogP3.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168662488
4-(bromomethyl)-1-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168503921
4-(chloromethyl)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168509278
4-(aminomethyl)-1-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168659597
5-oxo-1-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-3-sulfonamide
CID 168719208
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
methyl 1-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168693526
1-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714172
4-chloro-1-[3-(2-chlorophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168689607
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687
6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one
CID 168506181

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 168505960) is 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(-c2cccc(Br)c2)no1.
What is the InChIKey of 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is KSHLENSNZBMOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c15-7-9-4-13(19)18(8-9)14-6-12(17-20-14)10-2-1-3-11(16)5-10/h1-3,5-6,9H,4,7-8H2.
What are the key properties of 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 400.07 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 168505960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).