1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone

C13H14INO2 — CID 68928057

IUPAC1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCCC2)ccc1I
InChIInChI=1S/C13H14INO2/c1-9(16)11-8-10(4-5-12(11)14)13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyWPIZKLOQTMTKFY-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.73
Rot. Bonds2

About 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone

1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone (PubChem CID 68928057) has the molecular formula C13H14INO2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone
PubChem CID68928057
Molecular FormulaC13H14INO2
Molecular Weight343.16 g/mol
Exact Mass343.01
IUPAC Name1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCCC2)ccc1I
InChIInChI=1S/C13H14INO2/c1-9(16)11-8-10(4-5-12(11)14)13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyWPIZKLOQTMTKFY-UHFFFAOYSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
azetidin-1-yl-(3-fluoro-4-iodophenyl)methanone
CID 139600419
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
1-[3-(azetidine-1-carbonyl)phenyl]ethanone
CID 146014974
azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070

Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone?
The IUPAC name of 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone (CID 68928057) is 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone?
The canonical SMILES for 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone is CC(=O)c1cc(C(=O)N2CCCC2)ccc1I.
What is the InChIKey of 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone?
The InChIKey is WPIZKLOQTMTKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2/c1-9(16)11-8-10(4-5-12(11)14)13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone?
1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone has a molecular weight of 343.16 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-5-(pyrrolidine-1-carbonyl)phenyl]ethanone is sourced from PubChem (CID 68928057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).