5-oxoazepine-3-carboxylic acid

C7H5NO3 — CID 54134325

IUPAC5-oxoazepine-3-carboxylic acid
SMILESO=C(O)c1cnccc(=O)c1
InChIInChI=1S/C7H5NO3/c9-6-1-2-8-4-5(3-6)7(10)11/h1-4H,(H,10,11)
InChIKeyNWPASYCNMRBHOO-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.14
Rot. Bonds1

About 5-oxoazepine-3-carboxylic acid

5-oxoazepine-3-carboxylic acid (PubChem CID 54134325) has the molecular formula C7H5NO3 and a molecular weight of 151.12 g/mol. Its IUPAC name is 5-oxoazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxoazepine-3-carboxylic acid
PubChem CID54134325
Molecular FormulaC7H5NO3
Molecular Weight151.12 g/mol
Exact Mass151.03
IUPAC Name5-oxoazepine-3-carboxylic acid
SMILESO=C(O)c1cnccc(=O)c1
InChIInChI=1S/C7H5NO3/c9-6-1-2-8-4-5(3-6)7(10)11/h1-4H,(H,10,11)
InChIKeyNWPASYCNMRBHOO-UHFFFAOYSA-N
XLogP0.14
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxoazepine-3-carboxylic acid?
The IUPAC name of 5-oxoazepine-3-carboxylic acid (CID 54134325) is 5-oxoazepine-3-carboxylic acid.
What is the SMILES notation for 5-oxoazepine-3-carboxylic acid?
The canonical SMILES for 5-oxoazepine-3-carboxylic acid is O=C(O)c1cnccc(=O)c1.
What is the InChIKey of 5-oxoazepine-3-carboxylic acid?
The InChIKey is NWPASYCNMRBHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3/c9-6-1-2-8-4-5(3-6)7(10)11/h1-4H,(H,10,11).
What are the key properties of 5-oxoazepine-3-carboxylic acid?
5-oxoazepine-3-carboxylic acid has a molecular weight of 151.12 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxoazepine-3-carboxylic acid is sourced from PubChem (CID 54134325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).