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

C13H14N2O3 — CID 117009780

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc3c(c2)OCCO3)CCO1
InChIInChI=1S/C13H14N2O3/c14-8-11-9-15(3-4-16-11)10-1-2-12-13(7-10)18-6-5-17-12/h1-2,7,11H,3-6,9H2
InChIKeyNHJYJTQGCLMDBG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.19
Rot. Bonds1

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile (PubChem CID 117009780) 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-2-carbonitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
PubChem CID117009780
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2ccc3c(c2)OCCO3)CCO1
InChIInChI=1S/C13H14N2O3/c14-8-11-9-15(3-4-16-11)10-1-2-12-13(7-10)18-6-5-17-12/h1-2,7,11H,3-6,9H2
InChIKeyNHJYJTQGCLMDBG-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-(3,4-diaminophenyl)morpholine-2-carbonitrile
CID 106750984
4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
CID 79675044
4-phenylmorpholine-2-carbonitrile
CID 67651414
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carboxylic acid
CID 117008801
4-(2-aminophenyl)morpholine-2-carbonitrile
CID 79674348
4-(4-propanoylphenyl)morpholine-2-carbonitrile
CID 114065848
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-3-carbonitrile
CID 117009100
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79922701
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003312
4-(3-amino-5-propan-2-yloxyphenyl)morpholine-2-carbonitrile
CID 80735801
4-(2-amino-3-chlorophenyl)morpholine-2-carbonitrile
CID 104834711

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile (CID 117009780) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile is N#CC1CN(c2ccc3c(c2)OCCO3)CCO1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
The InChIKey is NHJYJTQGCLMDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-11-9-15(3-4-16-11)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-2-carbonitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-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-2-carbonitrile is sourced from PubChem (CID 117009780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).