2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

C17H15N3O3 — CID 16765312

IUPAC2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#Cc1c(N)c(C(=O)c2ccc3c(c2)OCCO3)n2c1CCC2
InChIInChI=1S/C17H15N3O3/c18-9-11-12-2-1-5-20(12)16(15(11)19)17(21)10-3-4-13-14(8-10)23-7-6-22-13/h3-4,8H,1-2,5-7,19H2
InChIKeyIUUQGJSEJWDBAJ-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.89
Rot. Bonds2

About 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (PubChem CID 16765312) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
PubChem CID16765312
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESN#Cc1c(N)c(C(=O)c2ccc3c(c2)OCCO3)n2c1CCC2
InChIInChI=1S/C17H15N3O3/c18-9-11-12-2-1-5-20(12)16(15(11)19)17(21)10-3-4-13-14(8-10)23-7-6-22-13/h3-4,8H,1-2,5-7,19H2
InChIKeyIUUQGJSEJWDBAJ-UHFFFAOYSA-N
XLogP1.89
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The IUPAC name of 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (CID 16765312) is 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.
What is the SMILES notation for 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The canonical SMILES for 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is N#Cc1c(N)c(C(=O)c2ccc3c(c2)OCCO3)n2c1CCC2.
What is the InChIKey of 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The InChIKey is IUUQGJSEJWDBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-9-11-12-2-1-5-20(12)16(15(11)19)17(21)10-3-4-13-14(8-10)23-7-6-22-13/h3-4,8H,1-2,5-7,19H2.
What are the key properties of 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is sourced from PubChem (CID 16765312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).