2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C13H16N2O2 — CID 55107933

IUPAC2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESC=CCNc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C13H16N2O2/c1-2-7-14-12-10(13(16)17)8-9-5-3-4-6-11(9)15-12/h2,8H,1,3-7H2,(H,14,15)(H,16,17)
InChIKeyKIBOWJMFPCLINH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.26
Rot. Bonds4

About 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 55107933) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID55107933
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESC=CCNc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C13H16N2O2/c1-2-7-14-12-10(13(16)17)8-9-5-3-4-6-11(9)15-12/h2,8H,1,3-7H2,(H,14,15)(H,16,17)
InChIKeyKIBOWJMFPCLINH-UHFFFAOYSA-N
XLogP2.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 55107933) is 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is C=CCNc1nc2c(cc1C(=O)O)CCCC2.
What is the InChIKey of 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is KIBOWJMFPCLINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-7-14-12-10(13(16)17)8-9-5-3-4-6-11(9)15-12/h2,8H,1,3-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 55107933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).