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

C13H14Cl2INO2 — CID 102784634

IUPAC(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1CO
InChIInChI=1S/C13H14Cl2INO2/c1-7-2-3-17(11(7)6-18)13(19)9-4-8(14)5-10(15)12(9)16/h4-5,7,11,18H,2-3,6H2,1H3
InChIKeyYUEKVLCLKMQFNC-UHFFFAOYSA-N
MW414.07 g/mol
LogP3.44
Rot. Bonds2

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

(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102784634) has the molecular formula C13H14Cl2INO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102784634
Molecular FormulaC13H14Cl2INO2
Molecular Weight414.07 g/mol
Exact Mass412.94
IUPAC Name(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1CO
InChIInChI=1S/C13H14Cl2INO2/c1-7-2-3-17(11(7)6-18)13(19)9-4-8(14)5-10(15)12(9)16/h4-5,7,11,18H,2-3,6H2,1H3
InChIKeyYUEKVLCLKMQFNC-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'}

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Related Compounds

(5-chloro-4-iodo-2-methoxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784997
(3,5-dichloro-2-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028446
4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
CID 63606222
methyl 1-(3,5-dichloro-2-iodobenzoyl)pyrrolidine-2-carboxylate
CID 43409924
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102782840
(5-fluoro-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738496
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
CID 102785003
(5-amino-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102777011
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102784634) is (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2cc(Cl)cc(Cl)c2I)C1CO.
What is the InChIKey of (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is YUEKVLCLKMQFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO2/c1-7-2-3-17(11(7)6-18)13(19)9-4-8(14)5-10(15)12(9)16/h4-5,7,11,18H,2-3,6H2,1H3.
What are the key properties of (3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-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)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102784634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).