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

C12H13N3O2 — CID 168699547

IUPAC2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(N)CC2=O)c1
InChIInChI=1S/C12H13N3O2/c1-17-10-3-2-8(6-13)11(5-10)15-7-9(14)4-12(15)16/h2-3,5,9H,4,7,14H2,1H3
InChIKeyYWRWORJDFKBLSL-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.63
Rot. Bonds2

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

2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile (PubChem CID 168699547) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
PubChem CID168699547
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2CC(N)CC2=O)c1
InChIInChI=1S/C12H13N3O2/c1-17-10-3-2-8(6-13)11(5-10)15-7-9(14)4-12(15)16/h2-3,5,9H,4,7,14H2,1H3
InChIKeyYWRWORJDFKBLSL-UHFFFAOYSA-N
XLogP0.63
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
S-[[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666825
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726
2-[1-(2-cyano-5-methoxyphenyl)azetidin-3-yl]acetic acid
CID 81300146
2-(2,6-dimethylthiomorpholin-4-yl)-4-methoxybenzonitrile
CID 81305851
2-(3,5-dioxopiperazin-1-yl)-4-methoxybenzonitrile
CID 81306288
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
2-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carbonitrile
CID 168699885

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile (CID 168699547) is 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2CC(N)CC2=O)c1.
What is the InChIKey of 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile?
The InChIKey is YWRWORJDFKBLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-10-3-2-8(6-13)11(5-10)15-7-9(14)4-12(15)16/h2-3,5,9H,4,7,14H2,1H3.
What are the key properties of 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile?
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile has a molecular weight of 231.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 168699547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).