4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one

C13H12F2N2O2 — CID 136711555

IUPAC4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESC/C(=N\Cc1c(F)cccc1F)C1=C(O)CNC1=O
InChIInChI=1S/C13H12F2N2O2/c1-7(12-11(18)6-17-13(12)19)16-5-8-9(14)3-2-4-10(8)15/h2-4,18H,5-6H2,1H3,(H,17,19)/b16-7+
InChIKeyILNMUHDHCXFKMH-FRKPEAEDSA-N
MW266.25 g/mol
LogP1.87
Rot. Bonds3

About 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one

4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 136711555) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID136711555
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESC/C(=N\Cc1c(F)cccc1F)C1=C(O)CNC1=O
InChIInChI=1S/C13H12F2N2O2/c1-7(12-11(18)6-17-13(12)19)16-5-8-9(14)3-2-4-10(8)15/h2-4,18H,5-6H2,1H3,(H,17,19)/b16-7+
InChIKeyILNMUHDHCXFKMH-FRKPEAEDSA-N
XLogP1.87
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one (CID 136711555) is 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one is C/C(=N\Cc1c(F)cccc1F)C1=C(O)CNC1=O.
What is the InChIKey of 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is ILNMUHDHCXFKMH-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-7(12-11(18)6-17-13(12)19)16-5-8-9(14)3-2-4-10(8)15/h2-4,18H,5-6H2,1H3,(H,17,19)/b16-7+.
What are the key properties of 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 266.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(2,6-difluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 136711555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).