5,8-diformazan-3-ylquinoline-3-carboxylic acid

C12H11N9O2 — CID 174403613

IUPAC5,8-diformazan-3-ylquinoline-3-carboxylic acid
SMILES[H]/N=N/C(=NN)c1ccc(C(=NN)/N=N/[H])c2ncc(C(=O)O)cc12
InChIInChI=1S/C12H11N9O2/c13-18-10(19-14)6-1-2-7(11(20-15)21-16)9-8(6)3-5(4-17-9)12(22)23/h1-4,13,15H,14,16H2,(H,22,23)/b18-13+,19-10?,20-15+,21-11?
InChIKeyYBYCJKBYPDXSPP-DCJHUGCBSA-N
MW313.28 g/mol
LogP1.24
Rot. Bonds3

About 5,8-diformazan-3-ylquinoline-3-carboxylic acid

5,8-diformazan-3-ylquinoline-3-carboxylic acid (PubChem CID 174403613) has the molecular formula C12H11N9O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5,8-diformazan-3-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5,8-diformazan-3-ylquinoline-3-carboxylic acid
PubChem CID174403613
Molecular FormulaC12H11N9O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name5,8-diformazan-3-ylquinoline-3-carboxylic acid
SMILES[H]/N=N/C(=NN)c1ccc(C(=NN)/N=N/[H])c2ncc(C(=O)O)cc12
InChIInChI=1S/C12H11N9O2/c13-18-10(19-14)6-1-2-7(11(20-15)21-16)9-8(6)3-5(4-17-9)12(22)23/h1-4,13,15H,14,16H2,(H,22,23)/b18-13+,19-10?,20-15+,21-11?
InChIKeyYBYCJKBYPDXSPP-DCJHUGCBSA-N
XLogP1.24
TPSA199.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-diformazan-3-ylquinoline-3-carboxylic acid?
The IUPAC name of 5,8-diformazan-3-ylquinoline-3-carboxylic acid (CID 174403613) is 5,8-diformazan-3-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 5,8-diformazan-3-ylquinoline-3-carboxylic acid?
The canonical SMILES for 5,8-diformazan-3-ylquinoline-3-carboxylic acid is [H]/N=N/C(=NN)c1ccc(C(=NN)/N=N/[H])c2ncc(C(=O)O)cc12.
What is the InChIKey of 5,8-diformazan-3-ylquinoline-3-carboxylic acid?
The InChIKey is YBYCJKBYPDXSPP-DCJHUGCBSA-N. The full InChI is InChI=1S/C12H11N9O2/c13-18-10(19-14)6-1-2-7(11(20-15)21-16)9-8(6)3-5(4-17-9)12(22)23/h1-4,13,15H,14,16H2,(H,22,23)/b18-13+,19-10?,20-15+,21-11?.
What are the key properties of 5,8-diformazan-3-ylquinoline-3-carboxylic acid?
5,8-diformazan-3-ylquinoline-3-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diformazan-3-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 174403613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).