1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one

C12H14BrClN2O — CID 168504385

IUPAC1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)c(N)cc1Cl
InChIInChI=1S/C12H14BrClN2O/c1-7-2-11(10(15)4-9(7)14)16-6-8(5-13)3-12(16)17/h2,4,8H,3,5-6,15H2,1H3
InChIKeyABYYFGHMJXQUEY-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.98
Rot. Bonds2

About 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one

1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168504385) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168504385
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(CBr)CC2=O)c(N)cc1Cl
InChIInChI=1S/C12H14BrClN2O/c1-7-2-11(10(15)4-9(7)14)16-6-8(5-13)3-12(16)17/h2,4,8H,3,5-6,15H2,1H3
InChIKeyABYYFGHMJXQUEY-UHFFFAOYSA-N
XLogP2.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.98
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-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505396
1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506024
1-(2-amino-5-bromophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505649
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
1-(2-amino-4-iodophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505712
[1-(2,4-dichloro-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673228
1-(2-amino-4,5-dichlorophenyl)-4-chloropyrrolidin-2-one
CID 168688969
4-(aminomethyl)-1-(5-chloro-2-methoxy-4-methylphenyl)pyrrolidin-2-one
CID 83556585
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168504385) is 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one is Cc1cc(N2CC(CBr)CC2=O)c(N)cc1Cl.
What is the InChIKey of 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is ABYYFGHMJXQUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-7-2-11(10(15)4-9(7)14)16-6-8(5-13)3-12(16)17/h2,4,8H,3,5-6,15H2,1H3.
What are the key properties of 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 317.61 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chloro-5-methylphenyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168504385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).