3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid

C17H10N4O3 — CID 136638331

IUPAC3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid
SMILESN#Cc1cccc(/N=N/c2c(C(=O)O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C17H10N4O3/c18-9-10-4-3-5-11(8-10)20-21-14-15(17(23)24)19-13-7-2-1-6-12(13)16(14)22/h1-8H,(H,19,22)(H,23,24)/b21-20+
InChIKeyRSRPPULIDGAQMS-QZQOTICOSA-N
MW318.29 g/mol
LogP3.51
Rot. Bonds3

About 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid

3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid (PubChem CID 136638331) has the molecular formula C17H10N4O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid
PubChem CID136638331
Molecular FormulaC17H10N4O3
Molecular Weight318.29 g/mol
Exact Mass318.08
IUPAC Name3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid
SMILESN#Cc1cccc(/N=N/c2c(C(=O)O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C17H10N4O3/c18-9-10-4-3-5-11(8-10)20-21-14-15(17(23)24)19-13-7-2-1-6-12(13)16(14)22/h1-8H,(H,19,22)(H,23,24)/b21-20+
InChIKeyRSRPPULIDGAQMS-QZQOTICOSA-N
XLogP3.51
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
The IUPAC name of 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid (CID 136638331) is 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid is N#Cc1cccc(/N=N/c2c(C(=O)O)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
The InChIKey is RSRPPULIDGAQMS-QZQOTICOSA-N. The full InChI is InChI=1S/C17H10N4O3/c18-9-10-4-3-5-11(8-10)20-21-14-15(17(23)24)19-13-7-2-1-6-12(13)16(14)22/h1-8H,(H,19,22)(H,23,24)/b21-20+.
What are the key properties of 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid?
3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)diazenyl]-4-oxo-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 136638331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).