2-(but-3-enylamino)quinoline-5-carboxylic acid

C14H14N2O2 — CID 113465730

IUPAC2-(but-3-enylamino)quinoline-5-carboxylic acid
SMILESC=CCCNc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C14H14N2O2/c1-2-3-9-15-13-8-7-10-11(14(17)18)5-4-6-12(10)16-13/h2,4-8H,1,3,9H2,(H,15,16)(H,17,18)
InChIKeyGXFBKFCGQPZRTJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.92
Rot. Bonds5

About 2-(but-3-enylamino)quinoline-5-carboxylic acid

2-(but-3-enylamino)quinoline-5-carboxylic acid (PubChem CID 113465730) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(but-3-enylamino)quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-enylamino)quinoline-5-carboxylic acid
PubChem CID113465730
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-(but-3-enylamino)quinoline-5-carboxylic acid
SMILESC=CCCNc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C14H14N2O2/c1-2-3-9-15-13-8-7-10-11(14(17)18)5-4-6-12(10)16-13/h2,4-8H,1,3,9H2,(H,15,16)(H,17,18)
InChIKeyGXFBKFCGQPZRTJ-UHFFFAOYSA-N
XLogP2.92
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylamino)quinoline-5-carboxylic acid?
The IUPAC name of 2-(but-3-enylamino)quinoline-5-carboxylic acid (CID 113465730) is 2-(but-3-enylamino)quinoline-5-carboxylic acid.
What is the SMILES notation for 2-(but-3-enylamino)quinoline-5-carboxylic acid?
The canonical SMILES for 2-(but-3-enylamino)quinoline-5-carboxylic acid is C=CCCNc1ccc2c(C(=O)O)cccc2n1.
What is the InChIKey of 2-(but-3-enylamino)quinoline-5-carboxylic acid?
The InChIKey is GXFBKFCGQPZRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-3-9-15-13-8-7-10-11(14(17)18)5-4-6-12(10)16-13/h2,4-8H,1,3,9H2,(H,15,16)(H,17,18).
What are the key properties of 2-(but-3-enylamino)quinoline-5-carboxylic acid?
2-(but-3-enylamino)quinoline-5-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylamino)quinoline-5-carboxylic acid is sourced from PubChem (CID 113465730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).