2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde

C12H12O3 — CID 23587254

IUPAC2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
SMILESCOc1ccc2c(c1)C(CC=O)CC2=O
InChIInChI=1S/C12H12O3/c1-15-9-2-3-10-11(7-9)8(4-5-13)6-12(10)14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyQSJVJTUPYFOGSS-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.95
Rot. Bonds3

About 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde

2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde (PubChem CID 23587254) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
PubChem CID23587254
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
SMILESCOc1ccc2c(c1)C(CC=O)CC2=O
InChIInChI=1S/C12H12O3/c1-15-9-2-3-10-11(7-9)8(4-5-13)6-12(10)14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyQSJVJTUPYFOGSS-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-1,2,3,3a,4,9b-hexahydrocyclopenta[a]naphthalen-5-one
CID 66652045
4,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11413082
3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
CID 69457658
3-bromo-6-methoxy-2,3-dihydroinden-1-one
CID 23250652
methyl 2-(3-hydroxyimino-6-methoxy-1,2-dihydroinden-1-yl)acetate
CID 86650493
2-(5-methoxy-2,3-dihydro-1H-indol-2-yl)acetaldehyde
CID 112710978
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 141336166
2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde
CID 143977218
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427
5-methoxy-3-[2-oxo-2-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethyl]-2,3-dihydroinden-1-one
CID 3831900
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde?
The IUPAC name of 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde (CID 23587254) is 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde.
What is the SMILES notation for 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde?
The canonical SMILES for 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde is COc1ccc2c(c1)C(CC=O)CC2=O.
What is the InChIKey of 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde?
The InChIKey is QSJVJTUPYFOGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-9-2-3-10-11(7-9)8(4-5-13)6-12(10)14/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde?
2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde has a molecular weight of 204.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde is sourced from PubChem (CID 23587254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).