7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide

C11H14NO2+ — CID 21080187

IUPAC7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide
SMILESCOc1ccc2c(c1)CCC[N+](=O)C2
InChIInChI=1S/C11H14NO2/c1-14-11-5-4-10-8-12(13)6-2-3-9(10)7-11/h4-5,7H,2-3,6,8H2,1H3/q+1
InChIKeyYHEFDUFOFISWQI-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.92
Rot. Bonds1

About 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide

7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide (PubChem CID 21080187) has the molecular formula C11H14NO2+ and a molecular weight of 192.24 g/mol. Its IUPAC name is 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide.

Molecular Properties

Compound Name7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide
PubChem CID21080187
Molecular FormulaC11H14NO2+
Molecular Weight192.24 g/mol
Exact Mass192.10
IUPAC Name7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide
SMILESCOc1ccc2c(c1)CCC[N+](=O)C2
InChIInChI=1S/C11H14NO2/c1-14-11-5-4-10-8-12(13)6-2-3-9(10)7-11/h4-5,7H,2-3,6,8H2,1H3/q+1
InChIKeyYHEFDUFOFISWQI-UHFFFAOYSA-N
XLogP1.92
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide?
The IUPAC name of 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide (CID 21080187) is 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide.
What is the SMILES notation for 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide?
The canonical SMILES for 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide is COc1ccc2c(c1)CCC[N+](=O)C2.
What is the InChIKey of 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide?
The InChIKey is YHEFDUFOFISWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO2/c1-14-11-5-4-10-8-12(13)6-2-3-9(10)7-11/h4-5,7H,2-3,6,8H2,1H3/q+1.
What are the key properties of 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide?
7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide has a molecular weight of 192.24 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-ium 2-oxide is sourced from PubChem (CID 21080187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).