3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one

C14H16FN3O2 — CID 163432197

IUPAC3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
SMILESCC(=NNc1ccccc1F)C1=C(O)C(C)(C)NC1=O
InChIInChI=1S/C14H16FN3O2/c1-8(11-12(19)14(2,3)16-13(11)20)17-18-10-7-5-4-6-9(10)15/h4-7,18-19H,1-3H3,(H,16,20)
InChIKeyNPBYPFDZXNGMSD-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.33
Rot. Bonds3

About 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one

3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one (PubChem CID 163432197) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
PubChem CID163432197
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
SMILESCC(=NNc1ccccc1F)C1=C(O)C(C)(C)NC1=O
InChIInChI=1S/C14H16FN3O2/c1-8(11-12(19)14(2,3)16-13(11)20)17-18-10-7-5-4-6-9(10)15/h4-7,18-19H,1-3H3,(H,16,20)
InChIKeyNPBYPFDZXNGMSD-UHFFFAOYSA-N
XLogP2.33
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 4229918
5-ethyl-4-hydroxy-5-methyl-3-[C-methyl-N-(4-methylanilino)carbonimidoyl]-1H-pyrrol-2-one
CID 163655247
N'-(2-fluoroanilino)benzenecarboximidamide;hydrochloride
CID 171114666
2-[N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]naphthalen-1-ol
CID 5237787
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-2-methylaniline
CID 9014574
(2R)-N-(2-fluorophenyl)-2-(trifluoromethyl)oxirane-2-carboxamide
CID 87995082
4-chloro-N-[(Z)-1-(2-fluorophenyl)ethylideneamino]aniline
CID 7937205
2-[[2-(2-fluoroanilino)phenyl]hydrazinylidene]propanedinitrile
CID 169337850
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
N-(2-fluoroanilino)-4-hydroxy-1,3-thiazole-2-carboximidoyl cyanide
CID 4737678
5-(2-fluoroanilino)-4-hydroxy-1H-pyrimidin-6-one
CID 71303466

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one?
The IUPAC name of 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one (CID 163432197) is 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one.
What is the SMILES notation for 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one?
The canonical SMILES for 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one is CC(=NNc1ccccc1F)C1=C(O)C(C)(C)NC1=O.
What is the InChIKey of 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one?
The InChIKey is NPBYPFDZXNGMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-8(11-12(19)14(2,3)16-13(11)20)17-18-10-7-5-4-6-9(10)15/h4-7,18-19H,1-3H3,(H,16,20).
What are the key properties of 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one?
3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one has a molecular weight of 277.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-fluoroanilino)-C-methylcarbonimidoyl]-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one is sourced from PubChem (CID 163432197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).