2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde

C12H12O3 — CID 10632007

IUPAC2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde
SMILESCOc1cccc2c1CC(CC=O)C2=O
InChIInChI=1S/C12H12O3/c1-15-11-4-2-3-9-10(11)7-8(5-6-13)12(9)14/h2-4,6,8H,5,7H2,1H3
InChIKeyKRSLFDPKPIPTQJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.64
Rot. Bonds3

About 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde

2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde (PubChem CID 10632007) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde
PubChem CID10632007
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde
SMILESCOc1cccc2c1CC(CC=O)C2=O
InChIInChI=1S/C12H12O3/c1-15-11-4-2-3-9-10(11)7-8(5-6-13)12(9)14/h2-4,6,8H,5,7H2,1H3
InChIKeyKRSLFDPKPIPTQJ-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde 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 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde?
The IUPAC name of 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde (CID 10632007) is 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde.
What is the SMILES notation for 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde?
The canonical SMILES for 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde is COc1cccc2c1CC(CC=O)C2=O.
What is the InChIKey of 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde?
The InChIKey is KRSLFDPKPIPTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-11-4-2-3-9-10(11)7-8(5-6-13)12(9)14/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde?
2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde has a molecular weight of 204.23 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3-oxo-1,2-dihydroinden-2-yl)acetaldehyde is sourced from PubChem (CID 10632007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).