4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one

C10H12FNO — CID 142390331

IUPAC4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
SMILESC=C/C(F)=C\C1=C(C)CN(C)C1=O
InChIInChI=1S/C10H12FNO/c1-4-8(11)5-9-7(2)6-12(3)10(9)13/h4-5H,1,6H2,2-3H3/b8-5+
InChIKeyKUMNVLMZTJTIQE-VMPITWQZSA-N
MW181.21 g/mol
LogP1.81
Rot. Bonds2

About 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one

4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one (PubChem CID 142390331) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
PubChem CID142390331
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC Name4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
SMILESC=C/C(F)=C\C1=C(C)CN(C)C1=O
InChIInChI=1S/C10H12FNO/c1-4-8(11)5-9-7(2)6-12(3)10(9)13/h4-5H,1,6H2,2-3H3/b8-5+
InChIKeyKUMNVLMZTJTIQE-VMPITWQZSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one (CID 142390331) is 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one is C=C/C(F)=C\C1=C(C)CN(C)C1=O.
What is the InChIKey of 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
The InChIKey is KUMNVLMZTJTIQE-VMPITWQZSA-N. The full InChI is InChI=1S/C10H12FNO/c1-4-8(11)5-9-7(2)6-12(3)10(9)13/h4-5H,1,6H2,2-3H3/b8-5+.
What are the key properties of 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one has a molecular weight of 181.21 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 142390331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).