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

C13H13FN2O2 — CID 136711554

IUPAC4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESC/C(=N\Cc1ccc(F)cc1)C1=C(O)CNC1=O
InChIInChI=1S/C13H13FN2O2/c1-8(12-11(17)7-16-13(12)18)15-6-9-2-4-10(14)5-3-9/h2-5,17H,6-7H2,1H3,(H,16,18)/b15-8+
InChIKeyULCZHXRKPLVREM-OVCLIPMQSA-N
MW248.26 g/mol
LogP1.73
Rot. Bonds3

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

4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 136711554) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID136711554
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESC/C(=N\Cc1ccc(F)cc1)C1=C(O)CNC1=O
InChIInChI=1S/C13H13FN2O2/c1-8(12-11(17)7-16-13(12)18)15-6-9-2-4-10(14)5-3-9/h2-5,17H,6-7H2,1H3,(H,16,18)/b15-8+
InChIKeyULCZHXRKPLVREM-OVCLIPMQSA-N
XLogP1.73
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.73
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-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one (CID 136711554) is 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one is C/C(=N\Cc1ccc(F)cc1)C1=C(O)CNC1=O.
What is the InChIKey of 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is ULCZHXRKPLVREM-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8(12-11(17)7-16-13(12)18)15-6-9-2-4-10(14)5-3-9/h2-5,17H,6-7H2,1H3,(H,16,18)/b15-8+.
What are the key properties of 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one?
4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 248.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 136711554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).