1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one

C12H15ClN2O — CID 168688113

IUPAC1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one
SMILESCc1cc(C)c(N)c(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C12H15ClN2O/c1-7-3-8(2)12(14)10(4-7)15-6-9(13)5-11(15)16/h3-4,9H,5-6,14H2,1-2H3
InChIKeyXDLRZHPNBVYCLK-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.23
Rot. Bonds1

About 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one

1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one (PubChem CID 168688113) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one
PubChem CID168688113
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one
SMILESCc1cc(C)c(N)c(N2CC(Cl)CC2=O)c1
InChIInChI=1S/C12H15ClN2O/c1-7-3-8(2)12(14)10(4-7)15-6-9(13)5-11(15)16/h3-4,9H,5-6,14H2,1-2H3
InChIKeyXDLRZHPNBVYCLK-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696812
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
1-(2-amino-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688085
1-(2-bromo-5-methyl-3-pyridinyl)-4-chloropyrrolidin-2-one
CID 168688119
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168687962
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 168688079
4-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168687983
1-(2-amino-4,5-dichlorophenyl)-4-chloropyrrolidin-2-one
CID 168688969
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)pyrrolidin-2-one
CID 168688290

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one (CID 168688113) is 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one is Cc1cc(C)c(N)c(N2CC(Cl)CC2=O)c1.
What is the InChIKey of 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one?
The InChIKey is XDLRZHPNBVYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-7-3-8(2)12(14)10(4-7)15-6-9(13)5-11(15)16/h3-4,9H,5-6,14H2,1-2H3.
What are the key properties of 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one?
1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one has a molecular weight of 238.72 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).