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

C13H16ClNO — CID 166174148

IUPAC2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(C2CCCN2C(=O)CCl)c1
InChIInChI=1S/C13H16ClNO/c1-10-4-2-5-11(8-10)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyXPUPQDWDHWIBAW-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.90
Rot. Bonds2

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

2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 166174148) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID166174148
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1cccc(C2CCCN2C(=O)CCl)c1
InChIInChI=1S/C13H16ClNO/c1-10-4-2-5-11(8-10)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3
InChIKeyXPUPQDWDHWIBAW-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.90
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-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
2-(1-hydroxyethenylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166775775
2-(4-chloropyrazol-1-yl)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 50747286
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
2,3-dihydroxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentan-1-one
CID 143154677
1-[2-(3-methylphenyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119721910
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone (CID 166174148) is 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1cccc(C2CCCN2C(=O)CCl)c1.
What is the InChIKey of 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XPUPQDWDHWIBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-4-2-5-11(8-10)12-6-3-7-15(12)13(16)9-14/h2,4-5,8,12H,3,6-7,9H2,1H3.
What are the key properties of 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 237.73 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166174148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).