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

C10H14FNO — CID 155031148

IUPAC3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one
SMILESCC/C=C(/F)C1=C(C)C(=O)N(C)C1
InChIInChI=1S/C10H14FNO/c1-4-5-9(11)8-6-12(3)10(13)7(8)2/h5H,4,6H2,1-3H3/b9-5+
InChIKeyOTMNUXLXQPNEBI-WEVVVXLNSA-N
MW183.23 g/mol
LogP2.04
Rot. Bonds2

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

3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one (PubChem CID 155031148) has the molecular formula C10H14FNO and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one
PubChem CID155031148
Molecular FormulaC10H14FNO
Molecular Weight183.23 g/mol
Exact Mass183.11
IUPAC Name3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one
SMILESCC/C=C(/F)C1=C(C)C(=O)N(C)C1
InChIInChI=1S/C10H14FNO/c1-4-5-9(11)8-6-12(3)10(13)7(8)2/h5H,4,6H2,1-3H3/b9-5+
InChIKeyOTMNUXLXQPNEBI-WEVVVXLNSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one (CID 155031148) is 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one is CC/C=C(/F)C1=C(C)C(=O)N(C)C1.
What is the InChIKey of 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is OTMNUXLXQPNEBI-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H14FNO/c1-4-5-9(11)8-6-12(3)10(13)7(8)2/h5H,4,6H2,1-3H3/b9-5+.
What are the key properties of 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one?
3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 183.23 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-fluorobut-1-enyl]-1,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 155031148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).