N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide

C12H13BrCl2N2O — CID 107790239

IUPACN-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H13BrCl2N2O/c1-6-4-16-5-7(6)12(18)17-9-3-2-8(13)10(14)11(9)15/h2-3,6-7,16H,4-5H2,1H3,(H,17,18)
InChIKeyUUFYAVIPSOSTAR-UHFFFAOYSA-N
MW352.06 g/mol
LogP3.55
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide

N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 107790239) has the molecular formula C12H13BrCl2N2O and a molecular weight of 352.06 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID107790239
Molecular FormulaC12H13BrCl2N2O
Molecular Weight352.06 g/mol
Exact Mass349.96
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H13BrCl2N2O/c1-6-4-16-5-7(6)12(18)17-9-3-2-8(13)10(14)11(9)15/h2-3,6-7,16H,4-5H2,1H3,(H,17,18)
InChIKeyUUFYAVIPSOSTAR-UHFFFAOYSA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.06
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 55231498
N-(3-bromo-2-hydroxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 81496464
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104576281
N-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 55228625
N-(2,5-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63720795
(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
CID 98538433
N-(4-bromo-2,6-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714914
5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63714017
N-(5-bromo-6-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide
CID 79049026
4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid
CID 98540711
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714766
4-methyl-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 63714277

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide (CID 107790239) is N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide is CC1CNCC1C(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is UUFYAVIPSOSTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N2O/c1-6-4-16-5-7(6)12(18)17-9-3-2-8(13)10(14)11(9)15/h2-3,6-7,16H,4-5H2,1H3,(H,17,18).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide?
N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 352.06 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 107790239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).