methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C12H10BrCl2NO3 — CID 168694777

IUPACmethyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(Cl)c(Br)c(Cl)c2)C1
InChIInChI=1S/C12H10BrCl2NO3/c1-19-12(18)6-2-10(17)16(5-6)7-3-8(14)11(13)9(15)4-7/h3-4,6H,2,5H2,1H3
InChIKeyAJMHBEXEPBUGCX-UHFFFAOYSA-N
MW367.03 g/mol
LogP3.28
Rot. Bonds2

About methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694777) has the molecular formula C12H10BrCl2NO3 and a molecular weight of 367.03 g/mol. Its IUPAC name is methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694777
Molecular FormulaC12H10BrCl2NO3
Molecular Weight367.03 g/mol
Exact Mass364.92
IUPAC Namemethyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(Cl)c(Br)c(Cl)c2)C1
InChIInChI=1S/C12H10BrCl2NO3/c1-19-12(18)6-2-10(17)16(5-6)7-3-8(14)11(13)9(15)4-7/h3-4,6H,2,5H2,1H3
InChIKeyAJMHBEXEPBUGCX-UHFFFAOYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.03
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168695124
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
methyl 1-(2,4-dichloro-6-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693855

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694777) is methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(Cl)c(Br)c(Cl)c2)C1.
What is the InChIKey of methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AJMHBEXEPBUGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2NO3/c1-19-12(18)6-2-10(17)16(5-6)7-3-8(14)11(13)9(15)4-7/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.03 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).