benzene-1,2,4,5-tetracarboxylic acid;phthalic acid

C18H12O12 — CID 174433443

IUPACbenzene-1,2,4,5-tetracarboxylic acid;phthalic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H6O8.C8H6O4/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12)
InChIKeyNTKCDJBOKBMBCY-UHFFFAOYSA-N
MW420.28 g/mol
LogP1.56
Rot. Bonds6

About benzene-1,2,4,5-tetracarboxylic acid;phthalic acid

benzene-1,2,4,5-tetracarboxylic acid;phthalic acid (PubChem CID 174433443) has the molecular formula C18H12O12 and a molecular weight of 420.28 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;phthalic acid.

Molecular Properties

Compound Namebenzene-1,2,4,5-tetracarboxylic acid;phthalic acid
PubChem CID174433443
Molecular FormulaC18H12O12
Molecular Weight420.28 g/mol
Exact Mass420.03
IUPAC Namebenzene-1,2,4,5-tetracarboxylic acid;phthalic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H6O8.C8H6O4/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12)
InChIKeyNTKCDJBOKBMBCY-UHFFFAOYSA-N
XLogP1.56
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 51.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze benzene-1,2,4,5-tetracarboxylic acid;phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
dilithium;hydride;phthalic acid
CID 173011412
azane;phthalic acid;hydrochloride
CID 175440203
formaldehyde;phthalic acid
CID 174659618
magnesium;phthalic acid;dichloride
CID 22501626
benzene-1,2-diol;phthalic acid
CID 160861167

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;phthalic acid?
The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;phthalic acid (CID 174433443) is benzene-1,2,4,5-tetracarboxylic acid;phthalic acid.
What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;phthalic acid?
The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;phthalic acid is O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;phthalic acid?
The InChIKey is NTKCDJBOKBMBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O8.C8H6O4/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;phthalic acid?
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid has a molecular weight of 420.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4,5-tetracarboxylic acid;phthalic acid is sourced from PubChem (CID 174433443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).