4-(quinolin-6-ylmethyldiazenyl)benzoic acid

C17H13N3O2 — CID 91899522

IUPAC4-(quinolin-6-ylmethyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/Cc2ccc3ncccc3c2)cc1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-4-6-15(7-5-13)20-19-11-12-3-8-16-14(10-12)2-1-9-18-16/h1-10H,11H2,(H,21,22)/b20-19+
InChIKeyBDIVJBCEYQVOIF-FMQUCBEESA-N
MW291.31 g/mol
LogP4.22
Rot. Bonds4

About 4-(quinolin-6-ylmethyldiazenyl)benzoic acid

4-(quinolin-6-ylmethyldiazenyl)benzoic acid (PubChem CID 91899522) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(quinolin-6-ylmethyldiazenyl)benzoic acid.

Molecular Properties

Compound Name4-(quinolin-6-ylmethyldiazenyl)benzoic acid
PubChem CID91899522
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name4-(quinolin-6-ylmethyldiazenyl)benzoic acid
SMILESO=C(O)c1ccc(/N=N/Cc2ccc3ncccc3c2)cc1
InChIInChI=1S/C17H13N3O2/c21-17(22)13-4-6-15(7-5-13)20-19-11-12-3-8-16-14(10-12)2-1-9-18-16/h1-10H,11H2,(H,21,22)/b20-19+
InChIKeyBDIVJBCEYQVOIF-FMQUCBEESA-N
XLogP4.22
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
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 4-(quinolin-6-ylmethyldiazenyl)benzoic acid?
The IUPAC name of 4-(quinolin-6-ylmethyldiazenyl)benzoic acid (CID 91899522) is 4-(quinolin-6-ylmethyldiazenyl)benzoic acid.
What is the SMILES notation for 4-(quinolin-6-ylmethyldiazenyl)benzoic acid?
The canonical SMILES for 4-(quinolin-6-ylmethyldiazenyl)benzoic acid is O=C(O)c1ccc(/N=N/Cc2ccc3ncccc3c2)cc1.
What is the InChIKey of 4-(quinolin-6-ylmethyldiazenyl)benzoic acid?
The InChIKey is BDIVJBCEYQVOIF-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13N3O2/c21-17(22)13-4-6-15(7-5-13)20-19-11-12-3-8-16-14(10-12)2-1-9-18-16/h1-10H,11H2,(H,21,22)/b20-19+.
What are the key properties of 4-(quinolin-6-ylmethyldiazenyl)benzoic acid?
4-(quinolin-6-ylmethyldiazenyl)benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(quinolin-6-ylmethyldiazenyl)benzoic acid is sourced from PubChem (CID 91899522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).