2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid

C15H13NO4 — CID 159863525

IUPAC2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid
SMILESCN1C(=CC=C(C(=O)O)C(=O)O)C=Cc2ccccc21
InChIInChI=1S/C15H13NO4/c1-16-11(8-9-12(14(17)18)15(19)20)7-6-10-4-2-3-5-13(10)16/h2-9H,1H3,(H,17,18)(H,19,20)
InChIKeyNRLFLFAWJRAMFH-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.13
Rot. Bonds3

About 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid

2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid (PubChem CID 159863525) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid.

Molecular Properties

Compound Name2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid
PubChem CID159863525
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid
SMILESCN1C(=CC=C(C(=O)O)C(=O)O)C=Cc2ccccc21
InChIInChI=1S/C15H13NO4/c1-16-11(8-9-12(14(17)18)15(19)20)7-6-10-4-2-3-5-13(10)16/h2-9H,1H3,(H,17,18)(H,19,20)
InChIKeyNRLFLFAWJRAMFH-UHFFFAOYSA-N
XLogP2.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.13
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'}

Analyze 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylquinolin-2-ylidene)acetaldehyde
CID 4702150
(2Z)-1-methyl-2-(2-methylprop-2-enylidene)quinoline
CID 144960539
(2E)-1-(4-methoxyphenyl)-2-(1-methylquinolin-2-ylidene)ethanone
CID 23279599
2-[(1-methylquinolin-2-ylidene)methyl]-4-[(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuta-1,3-diene-1,3-diol
CID 89242253
(2Z)-2-[(2Z)-2-indol-3-ylideneethylidene]-1-methylquinoline;hydroiodide
CID 171377083
(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6509016
ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 54461057
N,N-dimethyl-4-[(1R)-2-(1-methylquinolin-2-ylidene)-1-phenylethyl]aniline
CID 7053751
benzo[b][1]benzazepin-11-yl(phenyl)methanone
CID 571066
methyl N-(3-hydroxypropyl)-2-(1-methylquinolin-2-ylidene)ethanimidothioate
CID 154734832
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
CID 25111222
(2E)-1-hydroxy-2-(nitrosomethylidene)quinoline
CID 23257629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid?
The IUPAC name of 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid (CID 159863525) is 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid.
What is the SMILES notation for 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid?
The canonical SMILES for 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid is CN1C(=CC=C(C(=O)O)C(=O)O)C=Cc2ccccc21.
What is the InChIKey of 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid?
The InChIKey is NRLFLFAWJRAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-16-11(8-9-12(14(17)18)15(19)20)7-6-10-4-2-3-5-13(10)16/h2-9H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid?
2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid has a molecular weight of 271.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylquinolin-2-ylidene)ethylidene]propanedioic acid is sourced from PubChem (CID 159863525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).