1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one

C19H20FN3O4 — CID 133373883

IUPAC1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cc(NCc2cccc(CN3CCCC3=O)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H20FN3O4/c1-27-18-10-16(17(23(25)26)9-15(18)20)21-11-13-4-2-5-14(8-13)12-22-7-3-6-19(22)24/h2,4-5,8-10,21H,3,6-7,11-12H2,1H3
InChIKeyJMQZRJTWFMYCQX-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.48
Rot. Bonds7

About 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 133373883) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID133373883
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cc(NCc2cccc(CN3CCCC3=O)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C19H20FN3O4/c1-27-18-10-16(17(23(25)26)9-15(18)20)21-11-13-4-2-5-14(8-13)12-22-7-3-6-19(22)24/h2,4-5,8-10,21H,3,6-7,11-12H2,1H3
InChIKeyJMQZRJTWFMYCQX-UHFFFAOYSA-N
XLogP3.48
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 112840708
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133436664
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 62245598
1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 46405123

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one (CID 133373883) is 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one is COc1cc(NCc2cccc(CN3CCCC3=O)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is JMQZRJTWFMYCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-27-18-10-16(17(23(25)26)9-15(18)20)21-11-13-4-2-5-14(8-13)12-22-7-3-6-19(22)24/h2,4-5,8-10,21H,3,6-7,11-12H2,1H3.
What are the key properties of 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 373.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 133373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).