benzene-1,3-dicarboxylic acid

C8H6O4 — CID 8496

IUPACbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyQQVIHTHCMHWDBS-UHFFFAOYSA-N
MW166.13 g/mol
LogP1.08
Rot. Bonds2

About benzene-1,3-dicarboxylic acid

benzene-1,3-dicarboxylic acid (PubChem CID 8496) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid
PubChem CID8496
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Namebenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyQQVIHTHCMHWDBS-UHFFFAOYSA-N
XLogP1.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid (CID 8496) is benzene-1,3-dicarboxylic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid?
The InChIKey is QQVIHTHCMHWDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid?
benzene-1,3-dicarboxylic acid has a molecular weight of 166.13 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 8496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).