3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione

C14H16FN3O5 — CID 133428807

IUPAC3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2CC(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C14H16FN3O5/c1-7(2)17-12(19)6-11(14(17)20)16-10-5-8(23-3)4-9(15)13(10)18(21)22/h4-5,7,11,16H,6H2,1-3H3
InChIKeyKLGOPALNLKKNQD-UHFFFAOYSA-N
MW325.30 g/mol
LogP1.69
Rot. Bonds5

About 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione

3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 133428807) has the molecular formula C14H16FN3O5 and a molecular weight of 325.30 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID133428807
Molecular FormulaC14H16FN3O5
Molecular Weight325.30 g/mol
Exact Mass325.11
IUPAC Name3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2CC(=O)N(C(C)C)C2=O)c1
InChIInChI=1S/C14H16FN3O5/c1-7(2)17-12(19)6-11(14(17)20)16-10-5-8(23-3)4-9(15)13(10)18(21)22/h4-5,7,11,16H,6H2,1-3H3
InChIKeyKLGOPALNLKKNQD-UHFFFAOYSA-N
XLogP1.69
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine
CID 133430448
3-(2,4-dichloroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636396
N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133340517
3-(3-bromo-4-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 104776646
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
3-(2-ethoxy-4-methylanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 60934337
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
3-(3-chloro-5-fluoroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 107364701
2-[(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)amino]benzonitrile
CID 43636189

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione (CID 133428807) is 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione is COc1cc(F)c([N+](=O)[O-])c(NC2CC(=O)N(C(C)C)C2=O)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is KLGOPALNLKKNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O5/c1-7(2)17-12(19)6-11(14(17)20)16-10-5-8(23-3)4-9(15)13(10)18(21)22/h4-5,7,11,16H,6H2,1-3H3.
What are the key properties of 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione?
3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 325.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 133428807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).