1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C12H14BrN3O2 — CID 168696923

IUPAC1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(Br)cc(N2CC(C(N)=O)CC2=O)c1N
InChIInChI=1S/C12H14BrN3O2/c1-6-2-8(13)4-9(11(6)14)16-5-7(12(15)18)3-10(16)17/h2,4,7H,3,5,14H2,1H3,(H2,15,18)
InChIKeyHADDOGGSWBHWHU-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.18
Rot. Bonds2

About 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168696923) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168696923
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(Br)cc(N2CC(C(N)=O)CC2=O)c1N
InChIInChI=1S/C12H14BrN3O2/c1-6-2-8(13)4-9(11(6)14)16-5-7(12(15)18)3-10(16)17/h2,4,7H,3,5,14H2,1H3,(H2,15,18)
InChIKeyHADDOGGSWBHWHU-UHFFFAOYSA-N
XLogP1.18
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696812
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501268
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696736
1-(4,5-dichloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696708
1-(2,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696695
1-(2-amino-5-bromo-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168696869
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672
1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698272
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168696830
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-methylbenzoic acid
CID 168696744
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696387

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 168696923) is 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(Br)cc(N2CC(C(N)=O)CC2=O)c1N.
What is the InChIKey of 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HADDOGGSWBHWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-6-2-8(13)4-9(11(6)14)16-5-7(12(15)18)3-10(16)17/h2,4,7H,3,5,14H2,1H3,(H2,15,18).
What are the key properties of 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 312.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168696923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).