3H-azepine-5-carboxylic acid

C7H7NO2 — CID 54310737

IUPAC3H-azepine-5-carboxylic acid
SMILESO=C(O)C1=CCC=NC=C1
InChIInChI=1S/C7H7NO2/c9-7(10)6-2-1-4-8-5-3-6/h2-5H,1H2,(H,9,10)
InChIKeySKRNYRFRYHCTSA-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.99
Rot. Bonds1

About 3H-azepine-5-carboxylic acid

3H-azepine-5-carboxylic acid (PubChem CID 54310737) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 3H-azepine-5-carboxylic acid.

Molecular Properties

Compound Name3H-azepine-5-carboxylic acid
PubChem CID54310737
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name3H-azepine-5-carboxylic acid
SMILESO=C(O)C1=CCC=NC=C1
InChIInChI=1S/C7H7NO2/c9-7(10)6-2-1-4-8-5-3-6/h2-5H,1H2,(H,9,10)
InChIKeySKRNYRFRYHCTSA-UHFFFAOYSA-N
XLogP0.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-azepine-5-carboxylic acid?
The IUPAC name of 3H-azepine-5-carboxylic acid (CID 54310737) is 3H-azepine-5-carboxylic acid.
What is the SMILES notation for 3H-azepine-5-carboxylic acid?
The canonical SMILES for 3H-azepine-5-carboxylic acid is O=C(O)C1=CCC=NC=C1.
What is the InChIKey of 3H-azepine-5-carboxylic acid?
The InChIKey is SKRNYRFRYHCTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c9-7(10)6-2-1-4-8-5-3-6/h2-5H,1H2,(H,9,10).
What are the key properties of 3H-azepine-5-carboxylic acid?
3H-azepine-5-carboxylic acid has a molecular weight of 137.14 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-5-carboxylic acid is sourced from PubChem (CID 54310737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).