4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid

C16H11N3O8 — CID 146651558

IUPAC4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid
SMILESO=C(O)c1ccc(/N=N/Nc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H11N3O8/c20-13(21)9-3-1-7(5-11(9)15(24)25)17-19-18-8-2-4-10(14(22)23)12(6-8)16(26)27/h1-6H,(H,17,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyYQXNJQIBAHKJPY-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.59
Rot. Bonds7

About 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid

4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid (PubChem CID 146651558) has the molecular formula C16H11N3O8 and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid
PubChem CID146651558
Molecular FormulaC16H11N3O8
Molecular Weight373.28 g/mol
Exact Mass373.05
IUPAC Name4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid
SMILESO=C(O)c1ccc(/N=N/Nc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C16H11N3O8/c20-13(21)9-3-1-7(5-11(9)15(24)25)17-19-18-8-2-4-10(14(22)23)12(6-8)16(26)27/h1-6H,(H,17,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyYQXNJQIBAHKJPY-UHFFFAOYSA-N
XLogP2.59
TPSA185.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid (CID 146651558) is 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid is O=C(O)c1ccc(/N=N/Nc2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid?
The InChIKey is YQXNJQIBAHKJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O8/c20-13(21)9-3-1-7(5-11(9)15(24)25)17-19-18-8-2-4-10(14(22)23)12(6-8)16(26)27/h1-6H,(H,17,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid?
4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid has a molecular weight of 373.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid is sourced from PubChem (CID 146651558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).