2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid

C9H8O7 — CID 70123858

IUPAC2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)C1(O)C(=O)O
InChIInChI=1S/C9H8O7/c10-6(11)4-2-1-3-5(7(12)13)9(4,16)8(14)15/h1-4,16H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBNXYHJJUZJZUBI-UHFFFAOYSA-N
MW228.16 g/mol
LogP-0.92
Rot. Bonds3

About 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid

2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid (PubChem CID 70123858) has the molecular formula C9H8O7 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid
PubChem CID70123858
Molecular FormulaC9H8O7
Molecular Weight228.16 g/mol
Exact Mass228.03
IUPAC Name2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)C1(O)C(=O)O
InChIInChI=1S/C9H8O7/c10-6(11)4-2-1-3-5(7(12)13)9(4,16)8(14)15/h1-4,16H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyBNXYHJJUZJZUBI-UHFFFAOYSA-N
XLogP-0.92
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid (CID 70123858) is 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid is O=C(O)C1=CC=CC(C(=O)O)C1(O)C(=O)O.
What is the InChIKey of 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid?
The InChIKey is BNXYHJJUZJZUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O7/c10-6(11)4-2-1-3-5(7(12)13)9(4,16)8(14)15/h1-4,16H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid?
2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid has a molecular weight of 228.16 g/mol, XLogP of -0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohexa-3,5-diene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 70123858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).