2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

C21H20N2O3 — CID 91642354

About 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (PubChem CID 91642354) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
• PubChem CID: 91642354
• Molecular Formula: C21H20N2O3
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15
• IUPAC Name: 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
• SMILES: Cc1c(C(=O)/C=C/c2cccc3c2OCCCO3)c(C#N)c2n1CCC2
• InChI: InChI=1S/C21H20N2O3/c1-14-20(16(13-22)17-6-3-10-23(14)17)18(24)9-8-15-5-2-7-19-21(15)26-12-4-11-25-19/h2,5,7-9H,3-4,6,10-12H2,1H3/b9-8+
• InChIKey: NXONLEYHDSIBTH-CMDGGOBGSA-N
• XLogP: 3.67
• TPSA: 64.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?

The IUPAC name of 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (CID 91642354) is 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

What is the SMILES notation for 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?

The canonical SMILES for 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is Cc1c(C(=O)/C=C/c2cccc3c2OCCCO3)c(C#N)c2n1CCC2.

What is the InChIKey of 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?

The InChIKey is NXONLEYHDSIBTH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-20(16(13-22)17-6-3-10-23(14)17)18(24)9-8-15-5-2-7-19-21(15)26-12-4-11-25-19/h2,5,7-9H,3-4,6,10-12H2,1H3/b9-8+.

What are the key properties of 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?

2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile has a molecular weight of 348.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is sourced from PubChem (CID 91642354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).