3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium

C12H15NO — CID 10330139

IUPAC3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium
SMILESCC1(C)CCc2ccccc2C=[N+]1[O-]
InChIInChI=1S/C12H15NO/c1-12(2)8-7-10-5-3-4-6-11(10)9-13(12)14/h3-6,9H,7-8H2,1-2H3
InChIKeyRRASQHZYMLRKKH-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.34
Rot. Bonds

About 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium

3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium (PubChem CID 10330139) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium.

Molecular Properties

Compound Name3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium
PubChem CID10330139
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium
SMILESCC1(C)CCc2ccccc2C=[N+]1[O-]
InChIInChI=1S/C12H15NO/c1-12(2)8-7-10-5-3-4-6-11(10)9-13(12)14/h3-6,9H,7-8H2,1-2H3
InChIKeyRRASQHZYMLRKKH-UHFFFAOYSA-N
XLogP2.34
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.34
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 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
The IUPAC name of 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium (CID 10330139) is 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium.
What is the SMILES notation for 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
The canonical SMILES for 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium is CC1(C)CCc2ccccc2C=[N+]1[O-].
What is the InChIKey of 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
The InChIKey is RRASQHZYMLRKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2)8-7-10-5-3-4-6-11(10)9-13(12)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium?
3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium has a molecular weight of 189.26 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxido-4,5-dihydro-2-benzazepin-2-ium is sourced from PubChem (CID 10330139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).