4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one

C10H10F2INO — CID 135307211

IUPAC4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
SMILESO=C1CC(C2=CC(F)C(F)(I)C=C2)CN1
InChIInChI=1S/C10H10F2INO/c11-8-3-6(1-2-10(8,12)13)7-4-9(15)14-5-7/h1-3,7-8H,4-5H2,(H,14,15)
InChIKeyXYJFTVYDUBMXEC-UHFFFAOYSA-N
MW325.10 g/mol
LogP2.06
Rot. Bonds1

About 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one

4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one (PubChem CID 135307211) has the molecular formula C10H10F2INO and a molecular weight of 325.10 g/mol. Its IUPAC name is 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
PubChem CID135307211
Molecular FormulaC10H10F2INO
Molecular Weight325.10 g/mol
Exact Mass324.98
IUPAC Name4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one
SMILESO=C1CC(C2=CC(F)C(F)(I)C=C2)CN1
InChIInChI=1S/C10H10F2INO/c11-8-3-6(1-2-10(8,12)13)7-4-9(15)14-5-7/h1-3,7-8H,4-5H2,(H,14,15)
InChIKeyXYJFTVYDUBMXEC-UHFFFAOYSA-N
XLogP2.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(Trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402594
5-Fluoro-1,3,3a,7a-tetrahydroindol-2-one
CID 68402696
4-[3-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
CID 70944569
6-Fluoro-2,3,7,7a-tetrahydroisoindol-1-one
CID 117913607
4-(3,4-Difluoro-4-iodocyclohexa-2,5-dien-1-yl)pyrrolidin-2-one
CID 135307210
9-Fluoro-1,3,4,9a-tetrahydro-3-benzazepin-2-one
CID 91618808
CID 143901470
CID 143901470
4-[3-Sulfanyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidin-2-one
CID 161499982
4-Iodo-1,3,3a,7a-tetrahydroindol-2-one
CID 59419214
5-Iodo-1,3,3a,7a-tetrahydroindol-2-one
CID 68186999
2,3,7,7a-Tetrahydroisoindol-1-one
CID 90920369
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]pyrrolidin-2-one;prop-1-ene
CID 143672095

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
The IUPAC name of 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one (CID 135307211) is 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one is O=C1CC(C2=CC(F)C(F)(I)C=C2)CN1.
What is the InChIKey of 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
The InChIKey is XYJFTVYDUBMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2INO/c11-8-3-6(1-2-10(8,12)13)7-4-9(15)14-5-7/h1-3,7-8H,4-5H2,(H,14,15).
What are the key properties of 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one?
4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one has a molecular weight of 325.10 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-4-iodocyclohexa-1,5-dien-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 135307211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).