1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one

C12H12Br2ClNO — CID 168505056

IUPAC1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H12Br2ClNO/c13-5-8-3-12(17)16(6-8)7-9-4-10(14)1-2-11(9)15/h1-2,4,8H,3,5-7H2
InChIKeyVCMUKAUFLRMOHC-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.85
Rot. Bonds3

About 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one

1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505056) has the molecular formula C12H12Br2ClNO and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505056
Molecular FormulaC12H12Br2ClNO
Molecular Weight381.50 g/mol
Exact Mass378.90
IUPAC Name1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H12Br2ClNO/c13-5-8-3-12(17)16(6-8)7-9-4-10(14)1-2-11(9)15/h1-2,4,8H,3,5-7H2
InChIKeyVCMUKAUFLRMOHC-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
1-[(2,5-dibromophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671055
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
[1-[(2-chloro-5-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676567
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505060
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 66608189
4-(bromomethyl)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168504283

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one (CID 168505056) is 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1cc(Br)ccc1Cl.
What is the InChIKey of 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is VCMUKAUFLRMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClNO/c13-5-8-3-12(17)16(6-8)7-9-4-10(14)1-2-11(9)15/h1-2,4,8H,3,5-7H2.
What are the key properties of 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one?
1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 381.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).