2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]

C15H19NO — CID 10561406

IUPAC2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
SMILES[O-][N+]1=Cc2ccccc2CCC12CCCCC2
InChIInChI=1S/C15H19NO/c17-16-12-14-7-3-2-6-13(14)8-11-15(16)9-4-1-5-10-15/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyFWPONGJQRCNFNY-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.26
Rot. Bonds

About 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]

2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] (PubChem CID 10561406) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane].

Molecular Properties

Compound Name2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
PubChem CID10561406
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]
SMILES[O-][N+]1=Cc2ccccc2CCC12CCCCC2
InChIInChI=1S/C15H19NO/c17-16-12-14-7-3-2-6-13(14)8-11-15(16)9-4-1-5-10-15/h2-3,6-7,12H,1,4-5,8-11H2
InChIKeyFWPONGJQRCNFNY-UHFFFAOYSA-N
XLogP3.26
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The IUPAC name of 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] (CID 10561406) is 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane].
What is the SMILES notation for 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The canonical SMILES for 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] is [O-][N+]1=Cc2ccccc2CCC12CCCCC2.
What is the InChIKey of 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
The InChIKey is FWPONGJQRCNFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c17-16-12-14-7-3-2-6-13(14)8-11-15(16)9-4-1-5-10-15/h2-3,6-7,12H,1,4-5,8-11H2.
What are the key properties of 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane]?
2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] has a molecular weight of 229.32 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclohexane] is sourced from PubChem (CID 10561406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).