2H-azepine-3,7-dicarboxylic acid

C8H7NO4 — CID 89421877

IUPAC2H-azepine-3,7-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)=NC1
InChIInChI=1S/C8H7NO4/c10-7(11)5-2-1-3-6(8(12)13)9-4-5/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyXMRAINHGMWVQTM-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.09
Rot. Bonds2

About 2H-azepine-3,7-dicarboxylic acid

2H-azepine-3,7-dicarboxylic acid (PubChem CID 89421877) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2H-azepine-3,7-dicarboxylic acid.

Molecular Properties

Compound Name2H-azepine-3,7-dicarboxylic acid
PubChem CID89421877
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2H-azepine-3,7-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)=NC1
InChIInChI=1S/C8H7NO4/c10-7(11)5-2-1-3-6(8(12)13)9-4-5/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyXMRAINHGMWVQTM-UHFFFAOYSA-N
XLogP0.09
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-azepine-3,7-dicarboxylic acid?
The IUPAC name of 2H-azepine-3,7-dicarboxylic acid (CID 89421877) is 2H-azepine-3,7-dicarboxylic acid.
What is the SMILES notation for 2H-azepine-3,7-dicarboxylic acid?
The canonical SMILES for 2H-azepine-3,7-dicarboxylic acid is O=C(O)C1=CC=CC(C(=O)O)=NC1.
What is the InChIKey of 2H-azepine-3,7-dicarboxylic acid?
The InChIKey is XMRAINHGMWVQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c10-7(11)5-2-1-3-6(8(12)13)9-4-5/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 2H-azepine-3,7-dicarboxylic acid?
2H-azepine-3,7-dicarboxylic acid has a molecular weight of 181.15 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-azepine-3,7-dicarboxylic acid is sourced from PubChem (CID 89421877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).