(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

C13H15Cl2NO — CID 107100020

IUPAC(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC(CCl)C1
InChIInChI=1S/C13H15Cl2NO/c1-9-11(3-2-4-12(9)15)13(17)16-6-5-10(7-14)8-16/h2-4,10H,5-8H2,1H3
InChIKeyLDDWPHKXWUGDCH-UHFFFAOYSA-N
MW272.17 g/mol
LogP3.35
Rot. Bonds2

About (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 107100020) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID107100020
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(Cl)cccc1C(=O)N1CCC(CCl)C1
InChIInChI=1S/C13H15Cl2NO/c1-9-11(3-2-4-12(9)15)13(17)16-6-5-10(7-14)8-16/h2-4,10H,5-8H2,1H3
InChIKeyLDDWPHKXWUGDCH-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(chloromethyl)piperidin-1-yl]-(2-chlorophenyl)methanone
CID 63392881
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
[(3S)-3-aminopyrrolidin-1-yl]-(2-chlorophenyl)methanone;hydrochloride
CID 119934556

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (CID 107100020) is (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is Cc1c(Cl)cccc1C(=O)N1CCC(CCl)C1.
What is the InChIKey of (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LDDWPHKXWUGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-9-11(3-2-4-12(9)15)13(17)16-6-5-10(7-14)8-16/h2-4,10H,5-8H2,1H3.
What are the key properties of (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 272.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107100020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).