2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C15H18N2O — CID 82117724

IUPAC2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1ccc(CC(C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H18N2O/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-2-3-9-17/h4-7,14H,2-3,8-10H2,1H3
InChIKeyNCSDEQOXNIRTQC-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.30
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 82117724) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID82117724
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESCc1ccc(CC(C#N)C(=O)N2CCCC2)cc1
InChIInChI=1S/C15H18N2O/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-2-3-9-17/h4-7,14H,2-3,8-10H2,1H3
InChIKeyNCSDEQOXNIRTQC-UHFFFAOYSA-N
XLogP2.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 150668199
2-cyano-3-(4-methylphenyl)-N-propan-2-ylpropanamide
CID 82115695
2-cyano-N-cyclopentyl-3-(4-methylphenyl)propanamide
CID 82120555
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
2-benzyl-3-[4-(methoxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 63979587
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82140302
2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 107392547
N-tert-butyl-2-cyano-3-(4-methylphenyl)propanamide
CID 82118130
acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904143

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 82117724) is 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is Cc1ccc(CC(C#N)C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is NCSDEQOXNIRTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-12-4-6-13(7-5-12)10-14(11-16)15(18)17-8-2-3-9-17/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 242.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 82117724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).