4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one

C11H10ClFN2O3 — CID 168508754

IUPAC4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClFN2O3/c12-5-7-3-11(16)14(6-7)10-4-8(13)1-2-9(10)15(17)18/h1-2,4,7H,3,5-6H2
InChIKeyXKAHUAQHNMTLBY-UHFFFAOYSA-N
MW272.66 g/mol
LogP2.33
Rot. Bonds3

About 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168508754) has the molecular formula C11H10ClFN2O3 and a molecular weight of 272.66 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168508754
Molecular FormulaC11H10ClFN2O3
Molecular Weight272.66 g/mol
Exact Mass272.04
IUPAC Name4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClFN2O3/c12-5-7-3-11(16)14(6-7)10-4-8(13)1-2-9(10)15(17)18/h1-2,4,7H,3,5-6H2
InChIKeyXKAHUAQHNMTLBY-UHFFFAOYSA-N
XLogP2.33
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 52.33
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-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
CID 168508690
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
4-(chloromethyl)-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168508019
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508979
1-(5-bromo-3-nitro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508675
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one (CID 168508754) is 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is XKAHUAQHNMTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2O3/c12-5-7-3-11(16)14(6-7)10-4-8(13)1-2-9(10)15(17)18/h1-2,4,7H,3,5-6H2.
What are the key properties of 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 272.66 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168508754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).