5-(azepan-1-yl)benzene-1,3-dicarboxylic acid

C14H17NO4 — CID 79694523

IUPAC5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CCCCCC2)c1
InChIInChI=1S/C14H17NO4/c16-13(17)10-7-11(14(18)19)9-12(8-10)15-5-3-1-2-4-6-15/h7-9H,1-6H2,(H,16,17)(H,18,19)
InChIKeyZCJSQXKROFRUFT-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.46
Rot. Bonds3

About 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid

5-(azepan-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 79694523) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID79694523
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CCCCCC2)c1
InChIInChI=1S/C14H17NO4/c16-13(17)10-7-11(14(18)19)9-12(8-10)15-5-3-1-2-4-6-15/h7-9H,1-6H2,(H,16,17)(H,18,19)
InChIKeyZCJSQXKROFRUFT-UHFFFAOYSA-N
XLogP2.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid (CID 79694523) is 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2CCCCCC2)c1.
What is the InChIKey of 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is ZCJSQXKROFRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)10-7-11(14(18)19)9-12(8-10)15-5-3-1-2-4-6-15/h7-9H,1-6H2,(H,16,17)(H,18,19).
What are the key properties of 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid?
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 79694523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).