4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile

C12H13N3O — CID 168699726

IUPAC4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CC(N)CC2=O)ccc1C#N
InChIInChI=1S/C12H13N3O/c1-8-4-11(3-2-9(8)6-13)15-7-10(14)5-12(15)16/h2-4,10H,5,7,14H2,1H3
InChIKeyFJOCLFWOURSNDR-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.93
Rot. Bonds1

About 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile

4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile (PubChem CID 168699726) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
PubChem CID168699726
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CC(N)CC2=O)ccc1C#N
InChIInChI=1S/C12H13N3O/c1-8-4-11(3-2-9(8)6-13)15-7-10(14)5-12(15)16/h2-4,10H,5,7,14H2,1H3
InChIKeyFJOCLFWOURSNDR-UHFFFAOYSA-N
XLogP0.93
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-amino-1-(3,4-dimethylphenyl)pyrrolidin-2-one;hydrochloride
CID 71779044
4-amino-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 62813427
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
2-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carbonitrile
CID 168699885
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
4-amino-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 43521146
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile (CID 168699726) is 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile is Cc1cc(N2CC(N)CC2=O)ccc1C#N.
What is the InChIKey of 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
The InChIKey is FJOCLFWOURSNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-4-11(3-2-9(8)6-13)15-7-10(14)5-12(15)16/h2-4,10H,5,7,14H2,1H3.
What are the key properties of 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile?
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile has a molecular weight of 215.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 168699726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).