2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium

C11H14NO+ — CID 147176999

IUPAC2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium
SMILESC[N+]1(O)CC=Cc2ccccc2C1
InChIInChI=1S/C11H14NO/c1-12(13)8-4-7-10-5-2-3-6-11(10)9-12/h2-7,13H,8-9H2,1H3/q+1
InChIKeyHFJRFZHJPPZFPY-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.05
Rot. Bonds

About 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium

2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium (PubChem CID 147176999) has the molecular formula C11H14NO+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium
PubChem CID147176999
Molecular FormulaC11H14NO+
Molecular Weight176.24 g/mol
Exact Mass176.11
IUPAC Name2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium
SMILESC[N+]1(O)CC=Cc2ccccc2C1
InChIInChI=1S/C11H14NO/c1-12(13)8-4-7-10-5-2-3-6-11(10)9-12/h2-7,13H,8-9H2,1H3/q+1
InChIKeyHFJRFZHJPPZFPY-UHFFFAOYSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium?
The IUPAC name of 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium (CID 147176999) is 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium.
What is the SMILES notation for 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium?
The canonical SMILES for 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium is C[N+]1(O)CC=Cc2ccccc2C1.
What is the InChIKey of 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium?
The InChIKey is HFJRFZHJPPZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO/c1-12(13)8-4-7-10-5-2-3-6-11(10)9-12/h2-7,13H,8-9H2,1H3/q+1.
What are the key properties of 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium?
2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium has a molecular weight of 176.24 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1,3-dihydro-2-benzazepin-2-ium is sourced from PubChem (CID 147176999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).