1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one

C13H11BrClN3O — CID 168509059

IUPAC1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc2nccnc2c1Br
InChIInChI=1S/C13H11BrClN3O/c14-12-10(18-7-8(6-15)5-11(18)19)2-1-9-13(12)17-4-3-16-9/h1-4,8H,5-7H2
InChIKeyBRFXLZRUGAZDEN-UHFFFAOYSA-N
MW340.61 g/mol
LogP2.98
Rot. Bonds2

About 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509059) has the molecular formula C13H11BrClN3O and a molecular weight of 340.61 g/mol. Its IUPAC name is 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509059
Molecular FormulaC13H11BrClN3O
Molecular Weight340.61 g/mol
Exact Mass338.98
IUPAC Name1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc2nccnc2c1Br
InChIInChI=1S/C13H11BrClN3O/c14-12-10(18-7-8(6-15)5-11(18)19)2-1-9-13(12)17-4-3-16-9/h1-4,8H,5-7H2
InChIKeyBRFXLZRUGAZDEN-UHFFFAOYSA-N
XLogP2.98
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168710141
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(2-nitro-3-pyridinyl)pyrrolidin-2-one
CID 168509536
1-(2-amino-6-chloro-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508785
1-(7-bromo-1,3-benzothiazol-6-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505735
4-(chloromethyl)-1-(3,5-dibromo-4-chloro-2-pyridinyl)pyrrolidin-2-one
CID 168509171
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508723
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509059) is 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccc2nccnc2c1Br.
What is the InChIKey of 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is BRFXLZRUGAZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O/c14-12-10(18-7-8(6-15)5-11(18)19)2-1-9-13(12)17-4-3-16-9/h1-4,8H,5-7H2.
What are the key properties of 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 340.61 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).