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

C11H10BrClN2O4 — CID 168505337

IUPAC4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)c([N+](=O)[O-])cc1O
InChIInChI=1S/C11H10BrClN2O4/c12-4-6-1-11(17)14(5-6)9-2-7(13)8(15(18)19)3-10(9)16/h2-3,6,16H,1,4-5H2
InChIKeyFQOMKMSOCGKXJK-UHFFFAOYSA-N
MW349.57 g/mol
LogP2.70
Rot. Bonds3

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

4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one (PubChem CID 168505337) has the molecular formula C11H10BrClN2O4 and a molecular weight of 349.57 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
PubChem CID168505337
Molecular FormulaC11H10BrClN2O4
Molecular Weight349.57 g/mol
Exact Mass347.95
IUPAC Name4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)c([N+](=O)[O-])cc1O
InChIInChI=1S/C11H10BrClN2O4/c12-4-6-1-11(17)14(5-6)9-2-7(13)8(15(18)19)3-10(9)16/h2-3,6,16H,1,4-5H2
InChIKeyFQOMKMSOCGKXJK-UHFFFAOYSA-N
XLogP2.70
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685655
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
4-(bromomethyl)-1-(3-chloro-2-nitrophenyl)pyrrolidin-2-one
CID 168506155
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
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657576
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
4-(bromomethyl)-1-(2-hydroxy-4-methylphenyl)pyrrolidin-2-one
CID 168504445
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one (CID 168505337) is 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(Cl)c([N+](=O)[O-])cc1O.
What is the InChIKey of 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is FQOMKMSOCGKXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O4/c12-4-6-1-11(17)14(5-6)9-2-7(13)8(15(18)19)3-10(9)16/h2-3,6,16H,1,4-5H2.
What are the key properties of 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 349.57 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).