2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid

C20H18N2O4 — CID 11221833

IUPAC2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(Nc2ccccc2)CC(C(=O)O)=C(Nc2ccccc2)C1
InChIInChI=1S/C20H18N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-10,21-22H,11-12H2,(H,23,24)(H,25,26)
InChIKeyPQOYAUVBHYFVOF-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.68
Rot. Bonds6

About 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid

2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid (PubChem CID 11221833) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid
PubChem CID11221833
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(Nc2ccccc2)CC(C(=O)O)=C(Nc2ccccc2)C1
InChIInChI=1S/C20H18N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-10,21-22H,11-12H2,(H,23,24)(H,25,26)
InChIKeyPQOYAUVBHYFVOF-UHFFFAOYSA-N
XLogP3.68
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid?
The IUPAC name of 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid (CID 11221833) is 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid?
The canonical SMILES for 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid is O=C(O)C1=C(Nc2ccccc2)CC(C(=O)O)=C(Nc2ccccc2)C1.
What is the InChIKey of 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid?
The InChIKey is PQOYAUVBHYFVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-19(24)15-12-18(22-14-9-5-2-6-10-14)16(20(25)26)11-17(15)21-13-7-3-1-4-8-13/h1-10,21-22H,11-12H2,(H,23,24)(H,25,26).
What are the key properties of 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid?
2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 11221833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).