4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile

C13H14N2O3 — CID 117009100

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile
SMILESN#CC1COCCN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O3/c14-8-11-9-16-4-3-15(11)10-1-2-12-13(7-10)18-6-5-17-12/h1-2,7,11H,3-6,9H2
InChIKeyZUHYARXFCUIOBP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.19
Rot. Bonds1

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile

4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile (PubChem CID 117009100) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile
PubChem CID117009100
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile
SMILESN#CC1COCCN1c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O3/c14-8-11-9-16-4-3-15(11)10-1-2-12-13(7-10)18-6-5-17-12/h1-2,7,11H,3-6,9H2
InChIKeyZUHYARXFCUIOBP-UHFFFAOYSA-N
XLogP1.19
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)morpholine-3-carbonitrile
CID 117009072
4-(4-propan-2-yloxyphenyl)morpholine-3-carbonitrile
CID 117009081
4-(2,4-dichlorophenyl)morpholine-3-carbonitrile
CID 117009102
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
CID 117009780
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-yl]ethanol
CID 117028574
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003312
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022290
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpyrrolidin-3-amine
CID 117017052
(3R)-4-[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]morpholine-3-carbonitrile
CID 97016775
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dimethyl-2-propan-2-ylpiperazine
CID 64930805

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile (CID 117009100) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile is N#CC1COCCN1c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile?
The InChIKey is ZUHYARXFCUIOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-11-9-16-4-3-15(11)10-1-2-12-13(7-10)18-6-5-17-12/h1-2,7,11H,3-6,9H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile is sourced from PubChem (CID 117009100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).