(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H14Cl2INO2 — CID 112627419

IUPAC(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C13H14Cl2INO2/c1-7(18)8-2-3-17(6-8)13(19)10-4-9(14)5-11(15)12(10)16/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyBJIRKLVGIPKDIU-UHFFFAOYSA-N
MW414.07 g/mol
LogP3.44
Rot. Bonds2

About (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 112627419) has the molecular formula C13H14Cl2INO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID112627419
Molecular FormulaC13H14Cl2INO2
Molecular Weight414.07 g/mol
Exact Mass412.94
IUPAC Name(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C13H14Cl2INO2/c1-7(18)8-2-3-17(6-8)13(19)10-4-9(14)5-11(15)12(10)16/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyBJIRKLVGIPKDIU-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone 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

(2,4-dichloro-6-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023032
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(4-chloro-1-hydroxynaphthalen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023322
(3-chloro-5-fluoro-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023450
(4-chloro-6-methyl-3-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624918
methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
CID 78919362
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64604803

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 112627419) is (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1.
What is the InChIKey of (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BJIRKLVGIPKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO2/c1-7(18)8-2-3-17(6-8)13(19)10-4-9(14)5-11(15)12(10)16/h4-5,7-8,18H,2-3,6H2,1H3.
What are the key properties of (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 414.07 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112627419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).