(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone

C13H16INO — CID 79036864

IUPAC(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
SMILESCC1(C)CCN(C(=O)c2cccc(I)c2)C1
InChIInChI=1S/C13H16INO/c1-13(2)6-7-15(9-13)12(16)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3
InChIKeyLCGIYLIDIRTZDT-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.16
Rot. Bonds1

About (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone

(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone (PubChem CID 79036864) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
PubChem CID79036864
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
SMILESCC1(C)CCN(C(=O)c2cccc(I)c2)C1
InChIInChI=1S/C13H16INO/c1-13(2)6-7-15(9-13)12(16)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3
InChIKeyLCGIYLIDIRTZDT-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3,3-dimethylpiperazin-1-yl)-(3-iodophenyl)methanone
CID 79505899
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
[4-(2,3-dimethylphenyl)-4-hydroxypiperidin-1-yl]-(3-iodophenyl)methanone
CID 71873235
(3,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103956121
(3,3-dimethylpyrrolidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79036702
(4,4-dimethylpiperidin-1-yl)-(3-sulfanylphenyl)methanone
CID 107028906
(3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103726936
(3-aminophenyl)-(3,3-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 119734697
2,8-diazaspiro[5.5]undecan-2-yl-(3-iodophenyl)methanone
CID 102849918
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone?
The IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone (CID 79036864) is (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone is CC1(C)CCN(C(=O)c2cccc(I)c2)C1.
What is the InChIKey of (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone?
The InChIKey is LCGIYLIDIRTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c1-13(2)6-7-15(9-13)12(16)10-4-3-5-11(14)8-10/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone?
(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone has a molecular weight of 329.18 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone is sourced from PubChem (CID 79036864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).