2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid

C13H15NO4 — CID 67900144

IUPAC2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=CN1CCCC2CC=CC=C21)C(=O)O
InChIInChI=1S/C13H15NO4/c15-12(16)10(13(17)18)8-14-7-3-5-9-4-1-2-6-11(9)14/h1-2,6,8-9H,3-5,7H2,(H,15,16)(H,17,18)
InChIKeyVKLFATYLDFJKPN-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.60
Rot. Bonds3

About 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid

2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid (PubChem CID 67900144) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid
PubChem CID67900144
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=CN1CCCC2CC=CC=C21)C(=O)O
InChIInChI=1S/C13H15NO4/c15-12(16)10(13(17)18)8-14-7-3-5-9-4-1-2-6-11(9)14/h1-2,6,8-9H,3-5,7H2,(H,15,16)(H,17,18)
InChIKeyVKLFATYLDFJKPN-UHFFFAOYSA-N
XLogP1.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid?
The IUPAC name of 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid (CID 67900144) is 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid.
What is the SMILES notation for 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid?
The canonical SMILES for 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid is O=C(O)C(=CN1CCCC2CC=CC=C21)C(=O)O.
What is the InChIKey of 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid?
The InChIKey is VKLFATYLDFJKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)10(13(17)18)8-14-7-3-5-9-4-1-2-6-11(9)14/h1-2,6,8-9H,3-5,7H2,(H,15,16)(H,17,18).
What are the key properties of 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid?
2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid has a molecular weight of 249.27 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid is sourced from PubChem (CID 67900144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).