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

C15H19NO — CID 2859729

IUPAC5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]
SMILESCC1CC2(CCCC2)[N+]([O-])=Cc2ccccc21
InChIInChI=1S/C15H19NO/c1-12-10-15(8-4-5-9-15)16(17)11-13-6-2-3-7-14(12)13/h2-3,6-7,11-12H,4-5,8-10H2,1H3
InChIKeyXDNIMNHESODDHP-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.44
Rot. Bonds

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

5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane] (PubChem CID 2859729) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane].

Molecular Properties

Compound Name5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]
PubChem CID2859729
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]
SMILESCC1CC2(CCCC2)[N+]([O-])=Cc2ccccc21
InChIInChI=1S/C15H19NO/c1-12-10-15(8-4-5-9-15)16(17)11-13-6-2-3-7-14(12)13/h2-3,6-7,11-12H,4-5,8-10H2,1H3
InChIKeyXDNIMNHESODDHP-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]?
The IUPAC name of 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane] (CID 2859729) is 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane].
What is the SMILES notation for 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]?
The canonical SMILES for 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane] is CC1CC2(CCCC2)[N+]([O-])=Cc2ccccc21.
What is the InChIKey of 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]?
The InChIKey is XDNIMNHESODDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-12-10-15(8-4-5-9-15)16(17)11-13-6-2-3-7-14(12)13/h2-3,6-7,11-12H,4-5,8-10H2,1H3.
What are the key properties of 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane]?
5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane] has a molecular weight of 229.32 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxidospiro[4,5-dihydro-2-benzazepin-2-ium-3,1'-cyclopentane] is sourced from PubChem (CID 2859729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).