1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one

C12H13F2NO — CID 144983836

IUPAC1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one
SMILESCC1=C(F)CC=C(N2CCCC2=O)C=C1F
InChIInChI=1S/C12H13F2NO/c1-8-10(13)5-4-9(7-11(8)14)15-6-2-3-12(15)16/h4,7H,2-3,5-6H2,1H3
InChIKeyZXKIKMAJKHRNSO-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.99
Rot. Bonds1

About 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one

1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one (PubChem CID 144983836) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one
PubChem CID144983836
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one
SMILESCC1=C(F)CC=C(N2CCCC2=O)C=C1F
InChIInChI=1S/C12H13F2NO/c1-8-10(13)5-4-9(7-11(8)14)15-6-2-3-12(15)16/h4,7H,2-3,5-6H2,1H3
InChIKeyZXKIKMAJKHRNSO-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one?
The IUPAC name of 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one (CID 144983836) is 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one is CC1=C(F)CC=C(N2CCCC2=O)C=C1F.
What is the InChIKey of 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one?
The InChIKey is ZXKIKMAJKHRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-8-10(13)5-4-9(7-11(8)14)15-6-2-3-12(15)16/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one?
1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one has a molecular weight of 225.24 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-5-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 144983836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).