4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one

C11H10BrClN2O3 — CID 168506155

IUPAC4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClN2O3/c12-5-7-4-10(16)14(6-7)9-3-1-2-8(13)11(9)15(17)18/h1-3,7H,4-6H2
InChIKeyBRPSKSNKHSIOIW-UHFFFAOYSA-N
MW333.57 g/mol
LogP3.00
Rot. Bonds3

About 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168506155) has the molecular formula C11H10BrClN2O3 and a molecular weight of 333.57 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168506155
Molecular FormulaC11H10BrClN2O3
Molecular Weight333.57 g/mol
Exact Mass331.96
IUPAC Name4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClN2O3/c12-5-7-4-10(16)14(6-7)9-3-1-2-8(13)11(9)15(17)18/h1-3,7H,4-6H2
InChIKeyBRPSKSNKHSIOIW-UHFFFAOYSA-N
XLogP3.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716069
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
methyl 1-(3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695272
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508979
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(3-chloro-2-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline
CID 104839024
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
4-(bromomethyl)-1-(2-bromo-3-methylphenyl)pyrrolidin-2-one
CID 168504687

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one (CID 168506155) is 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is BRPSKSNKHSIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O3/c12-5-7-4-10(16)14(6-7)9-3-1-2-8(13)11(9)15(17)18/h1-3,7H,4-6H2.
What are the key properties of 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 333.57 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168506155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).