1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one

C11H9BrCl2N2O3 — CID 168508979

IUPAC1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc(Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrCl2N2O3/c12-7-1-2-8(11(10(7)14)16(18)19)15-5-6(4-13)3-9(15)17/h1-2,6H,3-5H2
InChIKeyINOZLBPEKSTNRL-UHFFFAOYSA-N
MW368.01 g/mol
LogP3.60
Rot. Bonds3

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

1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508979) has the molecular formula C11H9BrCl2N2O3 and a molecular weight of 368.01 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508979
Molecular FormulaC11H9BrCl2N2O3
Molecular Weight368.01 g/mol
Exact Mass365.92
IUPAC Name1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc(Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H9BrCl2N2O3/c12-7-1-2-8(11(10(7)14)16(18)19)15-5-6(4-13)3-9(15)17/h1-2,6H,3-5H2
InChIKeyINOZLBPEKSTNRL-UHFFFAOYSA-N
XLogP3.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.01
LogP ≤ 53.60
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-(4-bromo-3-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715571
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 168506155
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
4-(chloromethyl)-1-(2-nitro-3-pyridinyl)pyrrolidin-2-one
CID 168509536
1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662547
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508979) is 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccc(Br)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is INOZLBPEKSTNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl2N2O3/c12-7-1-2-8(11(10(7)14)16(18)19)15-5-6(4-13)3-9(15)17/h1-2,6H,3-5H2.
What are the key properties of 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 368.01 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).