1H-azepine-3-carboxylic acid;hydroiodide

C7H8INO2 — CID 139782631

IUPAC1H-azepine-3-carboxylic acid;hydroiodide
SMILESI.O=C(O)C1=CNC=CC=C1
InChIInChI=1S/C7H7NO2.HI/c9-7(10)6-3-1-2-4-8-5-6;/h1-5,8H,(H,9,10);1H
InChIKeyXQXASXMWFAXNPW-UHFFFAOYSA-N
MW265.05 g/mol
LogP1.25
Rot. Bonds1

About 1H-azepine-3-carboxylic acid;hydroiodide

1H-azepine-3-carboxylic acid;hydroiodide (PubChem CID 139782631) has the molecular formula C7H8INO2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 1H-azepine-3-carboxylic acid;hydroiodide.

Molecular Properties

Compound Name1H-azepine-3-carboxylic acid;hydroiodide
PubChem CID139782631
Molecular FormulaC7H8INO2
Molecular Weight265.05 g/mol
Exact Mass264.96
IUPAC Name1H-azepine-3-carboxylic acid;hydroiodide
SMILESI.O=C(O)C1=CNC=CC=C1
InChIInChI=1S/C7H7NO2.HI/c9-7(10)6-3-1-2-4-8-5-6;/h1-5,8H,(H,9,10);1H
InChIKeyXQXASXMWFAXNPW-UHFFFAOYSA-N
XLogP1.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine-3-carboxylic acid;hydroiodide?
The IUPAC name of 1H-azepine-3-carboxylic acid;hydroiodide (CID 139782631) is 1H-azepine-3-carboxylic acid;hydroiodide.
What is the SMILES notation for 1H-azepine-3-carboxylic acid;hydroiodide?
The canonical SMILES for 1H-azepine-3-carboxylic acid;hydroiodide is I.O=C(O)C1=CNC=CC=C1.
What is the InChIKey of 1H-azepine-3-carboxylic acid;hydroiodide?
The InChIKey is XQXASXMWFAXNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.HI/c9-7(10)6-3-1-2-4-8-5-6;/h1-5,8H,(H,9,10);1H.
What are the key properties of 1H-azepine-3-carboxylic acid;hydroiodide?
1H-azepine-3-carboxylic acid;hydroiodide has a molecular weight of 265.05 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine-3-carboxylic acid;hydroiodide is sourced from PubChem (CID 139782631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).