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

C11H11ClFN3O3 — CID 168508651

IUPAC1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cc([N+](=O)[O-])c(F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H11ClFN3O3/c12-4-6-1-11(17)15(5-6)10-2-7(13)9(16(18)19)3-8(10)14/h2-3,6H,1,4-5,14H2
InChIKeyXQMQUGSIDVOMLX-UHFFFAOYSA-N
MW287.68 g/mol
LogP1.91
Rot. Bonds3

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

1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508651) has the molecular formula C11H11ClFN3O3 and a molecular weight of 287.68 g/mol. Its IUPAC name is 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508651
Molecular FormulaC11H11ClFN3O3
Molecular Weight287.68 g/mol
Exact Mass287.05
IUPAC Name1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cc([N+](=O)[O-])c(F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H11ClFN3O3/c12-4-6-1-11(17)15(5-6)10-2-7(13)9(16(18)19)3-8(10)14/h2-3,6H,1,4-5,14H2
InChIKeyXQMQUGSIDVOMLX-UHFFFAOYSA-N
XLogP1.91
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.68
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
CID 168508690
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502010
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657576
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673045
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508651) is 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one is Nc1cc([N+](=O)[O-])c(F)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is XQMQUGSIDVOMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O3/c12-4-6-1-11(17)15(5-6)10-2-7(13)9(16(18)19)3-8(10)14/h2-3,6H,1,4-5,14H2.
What are the key properties of 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 287.68 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).