4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid

C8H9NO5 — CID 91504104

IUPAC4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid
SMILESO=C(O)C1=CCN(C(=O)O)CCC1=O
InChIInChI=1S/C8H9NO5/c10-6-2-4-9(8(13)14)3-1-5(6)7(11)12/h1H,2-4H2,(H,11,12)(H,13,14)
InChIKeyWELYNGZEWVHNAN-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.05
Rot. Bonds1

About 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid

4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid (PubChem CID 91504104) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid.

Molecular Properties

Compound Name4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid
PubChem CID91504104
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid
SMILESO=C(O)C1=CCN(C(=O)O)CCC1=O
InChIInChI=1S/C8H9NO5/c10-6-2-4-9(8(13)14)3-1-5(6)7(11)12/h1H,2-4H2,(H,11,12)(H,13,14)
InChIKeyWELYNGZEWVHNAN-UHFFFAOYSA-N
XLogP-0.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid?
The IUPAC name of 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid (CID 91504104) is 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid.
What is the SMILES notation for 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid?
The canonical SMILES for 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid is O=C(O)C1=CCN(C(=O)O)CCC1=O.
What is the InChIKey of 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid?
The InChIKey is WELYNGZEWVHNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c10-6-2-4-9(8(13)14)3-1-5(6)7(11)12/h1H,2-4H2,(H,11,12)(H,13,14).
What are the key properties of 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid?
4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid has a molecular weight of 199.16 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylic acid is sourced from PubChem (CID 91504104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).