1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide

C10H12NO+ — CID 90718419

IUPAC1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide
SMILESO=[N+]1C=CCC2C=CC=CC2C1
InChIInChI=1S/C10H12NO/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h1-5,7,9-10H,6,8H2/q+1
InChIKeyZRSMHLKTARYYMH-UHFFFAOYSA-N
MW162.21 g/mol
LogP2.04
Rot. Bonds

About 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide

1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide (PubChem CID 90718419) has the molecular formula C10H12NO+ and a molecular weight of 162.21 g/mol. Its IUPAC name is 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide.

Molecular Properties

Compound Name1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide
PubChem CID90718419
Molecular FormulaC10H12NO+
Molecular Weight162.21 g/mol
Exact Mass162.09
IUPAC Name1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide
SMILESO=[N+]1C=CCC2C=CC=CC2C1
InChIInChI=1S/C10H12NO/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h1-5,7,9-10H,6,8H2/q+1
InChIKeyZRSMHLKTARYYMH-UHFFFAOYSA-N
XLogP2.04
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 52.04
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 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide?
The IUPAC name of 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide (CID 90718419) is 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide.
What is the SMILES notation for 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide?
The canonical SMILES for 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide is O=[N+]1C=CCC2C=CC=CC2C1.
What is the InChIKey of 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide?
The InChIKey is ZRSMHLKTARYYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO/c12-11-7-3-6-9-4-1-2-5-10(9)8-11/h1-5,7,9-10H,6,8H2/q+1.
What are the key properties of 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide?
1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide has a molecular weight of 162.21 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5a,9a-tetrahydro-2-benzazepin-2-ium 2-oxide is sourced from PubChem (CID 90718419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).