1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile

C14H14N2O3 — CID 117022313

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCC1C(C#N)CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O3/c1-9-11(6-15)5-14(17)16(9)7-10-2-3-12-13(4-10)19-8-18-12/h2-4,9,11H,5,7-8H2,1H3
InChIKeyBDTRKMGGYKCCPG-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.68
Rot. Bonds2

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117022313) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117022313
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCC1C(C#N)CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O3/c1-9-11(6-15)5-14(17)16(9)7-10-2-3-12-13(4-10)19-8-18-12/h2-4,9,11H,5,7-8H2,1H3
InChIKeyBDTRKMGGYKCCPG-UHFFFAOYSA-N
XLogP1.68
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
CID 117009454
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017174
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-6-carbonitrile
CID 126475473
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 95920264

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile (CID 117022313) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile is CC1C(C#N)CC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is BDTRKMGGYKCCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-11(6-15)5-14(17)16(9)7-10-2-3-12-13(4-10)19-8-18-12/h2-4,9,11H,5,7-8H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117022313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).