4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile

C13H12N2O4 — CID 117009454

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
SMILESN#CC1COCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O4/c14-4-10-6-17-7-13(16)15(10)5-9-1-2-11-12(3-9)19-8-18-11/h1-3,10H,5-8H2
InChIKeyWLXUTCSGIZUZKN-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.67
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile

4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile (PubChem CID 117009454) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
PubChem CID117009454
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
SMILESN#CC1COCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O4/c14-4-10-6-17-7-13(16)15(10)5-9-1-2-11-12(3-9)19-8-18-11/h1-3,10H,5-8H2
InChIKeyWLXUTCSGIZUZKN-UHFFFAOYSA-N
XLogP0.67
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022313
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 91955498
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
6-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 131650298
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-1,3-thiazolidin-4-one
CID 3840747
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
3-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-1,3-thiazolidin-4-one
CID 3860765
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017174
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile (CID 117009454) is 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile is N#CC1COCC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile?
The InChIKey is WLXUTCSGIZUZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c14-4-10-6-17-7-13(16)15(10)5-9-1-2-11-12(3-9)19-8-18-11/h1-3,10H,5-8H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile?
4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile has a molecular weight of 260.25 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile is sourced from PubChem (CID 117009454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).