4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one

C11H9ClF2N2O3 — CID 168508690

IUPAC4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C11H9ClF2N2O3/c12-4-6-3-9(17)15(5-6)11-8(16(18)19)2-1-7(13)10(11)14/h1-2,6H,3-5H2
InChIKeyAAFFDRBHZNHBDJ-UHFFFAOYSA-N
MW290.65 g/mol
LogP2.46
Rot. Bonds3

About 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one (PubChem CID 168508690) has the molecular formula C11H9ClF2N2O3 and a molecular weight of 290.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
PubChem CID168508690
Molecular FormulaC11H9ClF2N2O3
Molecular Weight290.65 g/mol
Exact Mass290.03
IUPAC Name4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C11H9ClF2N2O3/c12-4-6-3-9(17)15(5-6)11-8(16(18)19)2-1-7(13)10(11)14/h1-2,6H,3-5H2
InChIKeyAAFFDRBHZNHBDJ-UHFFFAOYSA-N
XLogP2.46
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.65
LogP ≤ 52.46
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-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675851
S-[[1-(2-chloro-3-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668040
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168684660
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
1-(6-amino-2,3-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671334
1-(6-amino-2,3-difluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663375

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one (CID 168508690) is 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one?
The InChIKey is AAFFDRBHZNHBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O3/c12-4-6-3-9(17)15(5-6)11-8(16(18)19)2-1-7(13)10(11)14/h1-2,6H,3-5H2.
What are the key properties of 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one has a molecular weight of 290.65 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168508690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).