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

C11H11BrN2O4 — CID 168505534

IUPAC4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11BrN2O4/c12-5-7-3-11(16)13(6-7)8-1-2-10(15)9(4-8)14(17)18/h1-2,4,7,15H,3,5-6H2
InChIKeyBHMDPJVUGXWHMD-UHFFFAOYSA-N
MW315.12 g/mol
LogP2.05
Rot. Bonds3

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

4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one (PubChem CID 168505534) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
PubChem CID168505534
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11BrN2O4/c12-5-7-3-11(16)13(6-7)8-1-2-10(15)9(4-8)14(17)18/h1-2,4,7,15H,3,5-6H2
InChIKeyBHMDPJVUGXWHMD-UHFFFAOYSA-N
XLogP2.05
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.05
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

4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
1-(4-bromo-3-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 79767866
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
4-(bromomethyl)-1-(2,4-dimethyl-6-nitrophenyl)pyrrolidin-2-one
CID 168504471

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one (CID 168505534) is 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one?
The InChIKey is BHMDPJVUGXWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-5-7-3-11(16)13(6-7)8-1-2-10(15)9(4-8)14(17)18/h1-2,4,7,15H,3,5-6H2.
What are the key properties of 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one has a molecular weight of 315.12 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).