4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one

C11H9BrClIN2O3 — CID 168505350

IUPAC4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrClIN2O3/c12-4-6-1-11(17)15(5-6)9-2-7(13)8(14)3-10(9)16(18)19/h2-3,6H,1,4-5H2
InChIKeyXSTAMTFFKNTNJV-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.60
Rot. Bonds3

About 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168505350) has the molecular formula C11H9BrClIN2O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168505350
Molecular FormulaC11H9BrClIN2O3
Molecular Weight459.47 g/mol
Exact Mass457.85
IUPAC Name4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9BrClIN2O3/c12-4-6-1-11(17)15(5-6)9-2-7(13)8(14)3-10(9)16(18)19/h2-3,6H,1,4-5H2
InChIKeyXSTAMTFFKNTNJV-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 ≤ 500459.47
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': 'iodine', '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-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706427
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505396
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 168506155
[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676858
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one (CID 168505350) is 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(Cl)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is XSTAMTFFKNTNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClIN2O3/c12-4-6-1-11(17)15(5-6)9-2-7(13)8(14)3-10(9)16(18)19/h2-3,6H,1,4-5H2.
What are the key properties of 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 459.47 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 4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).