2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione

C14H17N3O2 — CID 64564655

IUPAC2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
SMILESNc1cccc(N2C(=O)C3CCCCCN3C2=O)c1
InChIInChI=1S/C14H17N3O2/c15-10-5-4-6-11(9-10)17-13(18)12-7-2-1-3-8-16(12)14(17)19/h4-6,9,12H,1-3,7-8,15H2
InChIKeyFWGALJAWHDRKJO-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.98
Rot. Bonds1

About 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione

2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione (PubChem CID 64564655) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione.

Molecular Properties

Compound Name2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
PubChem CID64564655
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
SMILESNc1cccc(N2C(=O)C3CCCCCN3C2=O)c1
InChIInChI=1S/C14H17N3O2/c15-10-5-4-6-11(9-10)17-13(18)12-7-2-1-3-8-16(12)14(17)19/h4-6,9,12H,1-3,7-8,15H2
InChIKeyFWGALJAWHDRKJO-UHFFFAOYSA-N
XLogP1.98
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The IUPAC name of 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione (CID 64564655) is 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione.
What is the SMILES notation for 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The canonical SMILES for 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione is Nc1cccc(N2C(=O)C3CCCCCN3C2=O)c1.
What is the InChIKey of 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
The InChIKey is FWGALJAWHDRKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-10-5-4-6-11(9-10)17-13(18)12-7-2-1-3-8-16(12)14(17)19/h4-6,9,12H,1-3,7-8,15H2.
What are the key properties of 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione?
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione is sourced from PubChem (CID 64564655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).