(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid

C13H12O3 — CID 101030638

IUPAC(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid
SMILESCC1C/C(=C/C(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C13H12O3/c1-8-6-9(7-12(14)15)13(16)11-5-3-2-4-10(8)11/h2-5,7-8H,6H2,1H3,(H,14,15)/b9-7-
InChIKeyWCEHGEHXXTZQBX-CLFYSBASSA-N
MW216.24 g/mol
LogP2.39
Rot. Bonds1

About (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid

(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid (PubChem CID 101030638) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid
PubChem CID101030638
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid
SMILESCC1C/C(=C/C(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C13H12O3/c1-8-6-9(7-12(14)15)13(16)11-5-3-2-4-10(8)11/h2-5,7-8H,6H2,1H3,(H,14,15)/b9-7-
InChIKeyWCEHGEHXXTZQBX-CLFYSBASSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid (CID 101030638) is (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid is CC1C/C(=C/C(=O)O)C(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid?
The InChIKey is WCEHGEHXXTZQBX-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12O3/c1-8-6-9(7-12(14)15)13(16)11-5-3-2-4-10(8)11/h2-5,7-8H,6H2,1H3,(H,14,15)/b9-7-.
What are the key properties of (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid?
(2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid has a molecular weight of 216.24 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-methyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)acetic acid is sourced from PubChem (CID 101030638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).