1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one

C10H10FNO — CID 118892353

IUPAC1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one
SMILESO=C1CC=CN1C1=CC(F)=CCC1
InChIInChI=1S/C10H10FNO/c11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h2-3,6-7H,1,4-5H2
InChIKeySHGQNXCWXSSAEP-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.26
Rot. Bonds1

About 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one

1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one (PubChem CID 118892353) has the molecular formula C10H10FNO and a molecular weight of 179.19 g/mol. Its IUPAC name is 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one.

Molecular Properties

Compound Name1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one
PubChem CID118892353
Molecular FormulaC10H10FNO
Molecular Weight179.19 g/mol
Exact Mass179.07
IUPAC Name1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one
SMILESO=C1CC=CN1C1=CC(F)=CCC1
InChIInChI=1S/C10H10FNO/c11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h2-3,6-7H,1,4-5H2
InChIKeySHGQNXCWXSSAEP-UHFFFAOYSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one?
The IUPAC name of 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one (CID 118892353) is 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one.
What is the SMILES notation for 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one?
The canonical SMILES for 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one is O=C1CC=CN1C1=CC(F)=CCC1.
What is the InChIKey of 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one?
The InChIKey is SHGQNXCWXSSAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO/c11-8-3-1-4-9(7-8)12-6-2-5-10(12)13/h2-3,6-7H,1,4-5H2.
What are the key properties of 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one?
1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one has a molecular weight of 179.19 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorocyclohexa-1,3-dien-1-yl)-3H-pyrrol-2-one is sourced from PubChem (CID 118892353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).