3,4-diamino-6-phenoxyphthalic acid

C14H12N2O5 — CID 23440482

IUPAC3,4-diamino-6-phenoxyphthalic acid
SMILESNc1cc(Oc2ccccc2)c(C(=O)O)c(C(=O)O)c1N
InChIInChI=1S/C14H12N2O5/c15-8-6-9(21-7-4-2-1-3-5-7)10(13(17)18)11(12(8)16)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKeyDCLLQXLGNCKBAD-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.04
Rot. Bonds4

About 3,4-diamino-6-phenoxyphthalic acid

3,4-diamino-6-phenoxyphthalic acid (PubChem CID 23440482) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3,4-diamino-6-phenoxyphthalic acid.

Molecular Properties

Compound Name3,4-diamino-6-phenoxyphthalic acid
PubChem CID23440482
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3,4-diamino-6-phenoxyphthalic acid
SMILESNc1cc(Oc2ccccc2)c(C(=O)O)c(C(=O)O)c1N
InChIInChI=1S/C14H12N2O5/c15-8-6-9(21-7-4-2-1-3-5-7)10(13(17)18)11(12(8)16)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20)
InChIKeyDCLLQXLGNCKBAD-UHFFFAOYSA-N
XLogP2.04
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-phenoxyphthalic acid?
The IUPAC name of 3,4-diamino-6-phenoxyphthalic acid (CID 23440482) is 3,4-diamino-6-phenoxyphthalic acid.
What is the SMILES notation for 3,4-diamino-6-phenoxyphthalic acid?
The canonical SMILES for 3,4-diamino-6-phenoxyphthalic acid is Nc1cc(Oc2ccccc2)c(C(=O)O)c(C(=O)O)c1N.
What is the InChIKey of 3,4-diamino-6-phenoxyphthalic acid?
The InChIKey is DCLLQXLGNCKBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-8-6-9(21-7-4-2-1-3-5-7)10(13(17)18)11(12(8)16)14(19)20/h1-6H,15-16H2,(H,17,18)(H,19,20).
What are the key properties of 3,4-diamino-6-phenoxyphthalic acid?
3,4-diamino-6-phenoxyphthalic acid has a molecular weight of 288.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-phenoxyphthalic acid is sourced from PubChem (CID 23440482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).