3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile

C12H13N3O — CID 117022561

IUPAC3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile
SMILESCC1C(N)CC(=O)N1c1cccc(C#N)c1
InChIInChI=1S/C12H13N3O/c1-8-11(14)6-12(16)15(8)10-4-2-3-9(5-10)7-13/h2-5,8,11H,6,14H2,1H3
InChIKeyBWCFGODHBJEIOF-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.01
Rot. Bonds1

About 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile

3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 117022561) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile
PubChem CID117022561
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile
SMILESCC1C(N)CC(=O)N1c1cccc(C#N)c1
InChIInChI=1S/C12H13N3O/c1-8-11(14)6-12(16)15(8)10-4-2-3-9(5-10)7-13/h2-5,8,11H,6,14H2,1H3
InChIKeyBWCFGODHBJEIOF-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(3-methylazetidin-1-yl)benzonitrile
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4-amino-5-methyl-1-(2-propan-2-ylphenyl)pyrrolidin-2-one
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3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
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4-amino-5-methyl-1-(4-propan-2-yloxyphenyl)pyrrolidin-2-one
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[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile (CID 117022561) is 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile is CC1C(N)CC(=O)N1c1cccc(C#N)c1.
What is the InChIKey of 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is BWCFGODHBJEIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-11(14)6-12(16)15(8)10-4-2-3-9(5-10)7-13/h2-5,8,11H,6,14H2,1H3.
What are the key properties of 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile?
3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 117022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).