5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride

C11H14ClNO — CID 115027658

IUPAC5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride
SMILESCc1ccc(C2CC(=O)CN2)cc1.Cl
InChIInChI=1S/C11H13NO.ClH/c1-8-2-4-9(5-3-8)11-6-10(13)7-12-11;/h2-5,11-12H,6-7H2,1H3;1H
InChIKeyAJOCUWLOWGDDIO-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.02
Rot. Bonds1

About 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride

5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride (PubChem CID 115027658) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride.

Molecular Properties

Compound Name5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride
PubChem CID115027658
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride
SMILESCc1ccc(C2CC(=O)CN2)cc1.Cl
InChIInChI=1S/C11H13NO.ClH/c1-8-2-4-9(5-3-8)11-6-10(13)7-12-11;/h2-5,11-12H,6-7H2,1H3;1H
InChIKeyAJOCUWLOWGDDIO-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-(3,4-difluorophenyl)pyrrolidin-3-one
CID 67459920
(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 826427
5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinan-3-one
CID 67121822
(2S,3R,6S)-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
CID 100836349
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
(2R,6R)-2,6-bis(4-methylphenyl)thian-4-one
CID 763702
(3R)-7-methyl-3-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101369322
(4R)-4-(4-methylphenyl)-1,3-oxazolidine
CID 175884904
(2R)-2-[4-(4-methylphenyl)phenyl]pyrrolidine
CID 66519668
(2R)-2-phenylpiperidin-4-one
CID 86319056
4-(4-methylphenyl)-3-azabicyclo[4.1.0]heptane
CID 105442781
6-(4-methylphenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-4-carboxylic acid
CID 170923694

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride?
The IUPAC name of 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride (CID 115027658) is 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride.
What is the SMILES notation for 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride?
The canonical SMILES for 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride is Cc1ccc(C2CC(=O)CN2)cc1.Cl.
What is the InChIKey of 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride?
The InChIKey is AJOCUWLOWGDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.ClH/c1-8-2-4-9(5-3-8)11-6-10(13)7-12-11;/h2-5,11-12H,6-7H2,1H3;1H.
What are the key properties of 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride?
5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride has a molecular weight of 211.69 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)pyrrolidin-3-one;hydrochloride is sourced from PubChem (CID 115027658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).