1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one

C12H10FN3O3 — CID 168502010

IUPAC1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc([N+](=O)[O-])c(F)cc2N)C1
InChIInChI=1S/C12H10FN3O3/c1-2-7-3-12(17)15(6-7)11-5-10(16(18)19)8(13)4-9(11)14/h1,4-5,7H,3,6,14H2
InChIKeyKARSAKATJJOMKK-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.30
Rot. Bonds2

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

1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502010) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502010
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc([N+](=O)[O-])c(F)cc2N)C1
InChIInChI=1S/C12H10FN3O3/c1-2-7-3-12(17)15(6-7)11-5-10(16(18)19)8(13)4-9(11)14/h1,4-5,7H,3,6,14H2
InChIKeyKARSAKATJJOMKK-UHFFFAOYSA-N
XLogP1.30
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502037
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502036
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502360

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one (CID 168502010) is 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc([N+](=O)[O-])c(F)cc2N)C1.
What is the InChIKey of 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is KARSAKATJJOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c1-2-7-3-12(17)15(6-7)11-5-10(16(18)19)8(13)4-9(11)14/h1,4-5,7H,3,6,14H2.
What are the key properties of 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one?
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 263.23 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).