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

C12H18FNO — CID 142390330

IUPACethane;4-[(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.CC
InChIInChI=1S/C10H12FNO.C2H6/c1-4-8(11)5-9-7(2)6-12(3)10(9)13;1-2/h4-5H,1,6H2,2-3H3;1-2H3/b8-5+;
InChIKeyHVIHZVGYKUTTCO-HAAWTFQLSA-N
MW211.28 g/mol
LogP2.84
Rot. Bonds2

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

ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one (PubChem CID 142390330) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Nameethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one
PubChem CID142390330
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Nameethane;4-[(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.CC
InChIInChI=1S/C10H12FNO.C2H6/c1-4-8(11)5-9-7(2)6-12(3)10(9)13;1-2/h4-5H,1,6H2,2-3H3;1-2H3/b8-5+;
InChIKeyHVIHZVGYKUTTCO-HAAWTFQLSA-N
XLogP2.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
The IUPAC name of ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one (CID 142390330) is ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
The InChIKey is HVIHZVGYKUTTCO-HAAWTFQLSA-N. The full InChI is InChI=1S/C10H12FNO.C2H6/c1-4-8(11)5-9-7(2)6-12(3)10(9)13;1-2/h4-5H,1,6H2,2-3H3;1-2H3/b8-5+;.
What are the key properties of ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one?
ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one has a molecular weight of 211.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(1E)-2-fluorobuta-1,3-dienyl]-1,3-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 142390330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).