3,4-dichloro-6-phenyldiazenylphthalic acid

C14H8Cl2N2O4 — CID 87166121

IUPAC3,4-dichloro-6-phenyldiazenylphthalic acid
SMILESO=C(O)c1c(/N=N/c2ccccc2)cc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C14H8Cl2N2O4/c15-8-6-9(18-17-7-4-2-1-3-5-7)10(13(19)20)11(12(8)16)14(21)22/h1-6H,(H,19,20)(H,21,22)/b18-17+
InChIKeyXOTPXBRWQDBIHM-ISLYRVAYSA-N
MW339.13 g/mol
LogP4.81
Rot. Bonds4

About 3,4-dichloro-6-phenyldiazenylphthalic acid

3,4-dichloro-6-phenyldiazenylphthalic acid (PubChem CID 87166121) has the molecular formula C14H8Cl2N2O4 and a molecular weight of 339.13 g/mol. Its IUPAC name is 3,4-dichloro-6-phenyldiazenylphthalic acid.

Molecular Properties

Compound Name3,4-dichloro-6-phenyldiazenylphthalic acid
PubChem CID87166121
Molecular FormulaC14H8Cl2N2O4
Molecular Weight339.13 g/mol
Exact Mass337.99
IUPAC Name3,4-dichloro-6-phenyldiazenylphthalic acid
SMILESO=C(O)c1c(/N=N/c2ccccc2)cc(Cl)c(Cl)c1C(=O)O
InChIInChI=1S/C14H8Cl2N2O4/c15-8-6-9(18-17-7-4-2-1-3-5-7)10(13(19)20)11(12(8)16)14(21)22/h1-6H,(H,19,20)(H,21,22)/b18-17+
InChIKeyXOTPXBRWQDBIHM-ISLYRVAYSA-N
XLogP4.81
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.13
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-6-phenyldiazenylphthalic acid?
The IUPAC name of 3,4-dichloro-6-phenyldiazenylphthalic acid (CID 87166121) is 3,4-dichloro-6-phenyldiazenylphthalic acid.
What is the SMILES notation for 3,4-dichloro-6-phenyldiazenylphthalic acid?
The canonical SMILES for 3,4-dichloro-6-phenyldiazenylphthalic acid is O=C(O)c1c(/N=N/c2ccccc2)cc(Cl)c(Cl)c1C(=O)O.
What is the InChIKey of 3,4-dichloro-6-phenyldiazenylphthalic acid?
The InChIKey is XOTPXBRWQDBIHM-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O4/c15-8-6-9(18-17-7-4-2-1-3-5-7)10(13(19)20)11(12(8)16)14(21)22/h1-6H,(H,19,20)(H,21,22)/b18-17+.
What are the key properties of 3,4-dichloro-6-phenyldiazenylphthalic acid?
3,4-dichloro-6-phenyldiazenylphthalic acid has a molecular weight of 339.13 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-6-phenyldiazenylphthalic acid is sourced from PubChem (CID 87166121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).