4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile

C13H15N3O3 — CID 79675044

IUPAC4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2cc3c(cc2N)OCCO3)CCO1
InChIInChI=1S/C13H15N3O3/c14-7-9-8-16(1-2-17-9)11-6-13-12(5-10(11)15)18-3-4-19-13/h5-6,9H,1-4,8,15H2
InChIKeyIOTWJSCSAROURP-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.77
Rot. Bonds1

About 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile

4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile (PubChem CID 79675044) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
PubChem CID79675044
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile
SMILESN#CC1CN(c2cc3c(cc2N)OCCO3)CCO1
InChIInChI=1S/C13H15N3O3/c14-7-9-8-16(1-2-17-9)11-6-13-12(5-10(11)15)18-3-4-19-13/h5-6,9H,1-4,8,15H2
InChIKeyIOTWJSCSAROURP-UHFFFAOYSA-N
XLogP0.77
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
The IUPAC name of 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile (CID 79675044) is 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile is N#CC1CN(c2cc3c(cc2N)OCCO3)CCO1.
What is the InChIKey of 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
The InChIKey is IOTWJSCSAROURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-7-9-8-16(1-2-17-9)11-6-13-12(5-10(11)15)18-3-4-19-13/h5-6,9H,1-4,8,15H2.
What are the key properties of 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile?
4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine-2-carbonitrile is sourced from PubChem (CID 79675044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).