3,4-diamino-5-hydroxyphthalic acid

C8H8N2O5 — CID 155288891

IUPAC3,4-diamino-5-hydroxyphthalic acid
SMILESNc1c(O)cc(C(=O)O)c(C(=O)O)c1N
InChIInChI=1S/C8H8N2O5/c9-5-3(11)1-2(7(12)13)4(6(5)10)8(14)15/h1,11H,9-10H2,(H,12,13)(H,14,15)
InChIKeySEHBOJOEGZVFRV-UHFFFAOYSA-N
MW212.16 g/mol
LogP-0.05
Rot. Bonds2

About 3,4-diamino-5-hydroxyphthalic acid

3,4-diamino-5-hydroxyphthalic acid (PubChem CID 155288891) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 3,4-diamino-5-hydroxyphthalic acid.

Molecular Properties

Compound Name3,4-diamino-5-hydroxyphthalic acid
PubChem CID155288891
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name3,4-diamino-5-hydroxyphthalic acid
SMILESNc1c(O)cc(C(=O)O)c(C(=O)O)c1N
InChIInChI=1S/C8H8N2O5/c9-5-3(11)1-2(7(12)13)4(6(5)10)8(14)15/h1,11H,9-10H2,(H,12,13)(H,14,15)
InChIKeySEHBOJOEGZVFRV-UHFFFAOYSA-N
XLogP-0.05
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-hydroxyphthalic acid?
The IUPAC name of 3,4-diamino-5-hydroxyphthalic acid (CID 155288891) is 3,4-diamino-5-hydroxyphthalic acid.
What is the SMILES notation for 3,4-diamino-5-hydroxyphthalic acid?
The canonical SMILES for 3,4-diamino-5-hydroxyphthalic acid is Nc1c(O)cc(C(=O)O)c(C(=O)O)c1N.
What is the InChIKey of 3,4-diamino-5-hydroxyphthalic acid?
The InChIKey is SEHBOJOEGZVFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c9-5-3(11)1-2(7(12)13)4(6(5)10)8(14)15/h1,11H,9-10H2,(H,12,13)(H,14,15).
What are the key properties of 3,4-diamino-5-hydroxyphthalic acid?
3,4-diamino-5-hydroxyphthalic acid has a molecular weight of 212.16 g/mol, XLogP of -0.05, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-hydroxyphthalic acid is sourced from PubChem (CID 155288891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).