4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one

C12H13BrClNO — CID 82781522

IUPAC4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one
SMILESCC1NC(=O)CC1(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrClNO/c1-7-12(2,6-11(16)15-7)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyVKSYFGYYECBNPN-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.27
Rot. Bonds1

About 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one

4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one (PubChem CID 82781522) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one
PubChem CID82781522
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one
SMILESCC1NC(=O)CC1(C)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H13BrClNO/c1-7-12(2,6-11(16)15-7)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyVKSYFGYYECBNPN-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,5-dimethylphenyl)-4,5-dimethylpyrrolidin-2-one
CID 66107823
4-(2,5-difluorophenyl)-4,5-dimethylpyrrolidin-2-one
CID 66107191
1-(4-bromo-2-chlorophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963380
3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105360066
1-(5-bromo-2-chlorophenyl)-3-methylpiperazine-2,5-dione
CID 64970237
(4aR,10bR)-8-bromo-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
CID 11119935
4-(3-bromophenyl)-5-ethyl-4-methylpyrrolidin-2-one
CID 66107216
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
CID 66106751
5-(4-bromo-2-chlorophenyl)-4-hydroxy-2,2-dimethyl-1,3-dihydropyridin-6-one
CID 54718398
4-(5-fluoro-2-pyridinyl)-4,5-dimethylpyrrolidin-2-one
CID 83128324
2-(4-bromo-2-chlorophenyl)imidazolidin-4-one
CID 131067531
(4S)-4-(4-bromo-2-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187996

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one?
The IUPAC name of 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one (CID 82781522) is 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one is CC1NC(=O)CC1(C)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one?
The InChIKey is VKSYFGYYECBNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-7-12(2,6-11(16)15-7)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one?
4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one has a molecular weight of 302.60 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 82781522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).