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

C12H12Cl2INO2 — CID 79028446

IUPAC(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1I)N1CCC[C@H]1CO
InChIInChI=1S/C12H12Cl2INO2/c13-7-4-9(11(15)10(14)5-7)12(18)16-3-1-2-8(16)6-17/h4-5,8,17H,1-3,6H2/t8-/m0/s1
InChIKeyPJKCJEPZVILLNZ-QMMMGPOBSA-N
MW400.04 g/mol
LogP3.19
Rot. Bonds2

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

(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 79028446) has the molecular formula C12H12Cl2INO2 and a molecular weight of 400.04 g/mol. Its IUPAC name is (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID79028446
Molecular FormulaC12H12Cl2INO2
Molecular Weight400.04 g/mol
Exact Mass398.93
IUPAC Name(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1I)N1CCC[C@H]1CO
InChIInChI=1S/C12H12Cl2INO2/c13-7-4-9(11(15)10(14)5-7)12(18)16-3-1-2-8(16)6-17/h4-5,8,17H,1-3,6H2/t8-/m0/s1
InChIKeyPJKCJEPZVILLNZ-QMMMGPOBSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.04
LogP ≤ 53.19
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'}

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Related Compounds

(2-amino-3,5-dichlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11748246
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784634
methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
CID 43409924
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955450

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 79028446) is (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1I)N1CCC[C@H]1CO.
What is the InChIKey of (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PJKCJEPZVILLNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12Cl2INO2/c13-7-4-9(11(15)10(14)5-7)12(18)16-3-1-2-8(16)6-17/h4-5,8,17H,1-3,6H2/t8-/m0/s1.
What are the key properties of (3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 400.04 g/mol, XLogP of 3.19, 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)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 79028446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).