5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde

C12H12O3 — CID 173411265

IUPAC5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde
SMILESCOC1C(=O)C=CC2CC(C=O)=CC=C21
InChIInChI=1S/C12H12O3/c1-15-12-10-4-2-8(7-13)6-9(10)3-5-11(12)14/h2-5,7,9,12H,6H2,1H3
InChIKeyDMNAZETWOYGZCI-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.21
Rot. Bonds2

About 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde

5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde (PubChem CID 173411265) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde
PubChem CID173411265
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde
SMILESCOC1C(=O)C=CC2CC(C=O)=CC=C21
InChIInChI=1S/C12H12O3/c1-15-12-10-4-2-8(7-13)6-9(10)3-5-11(12)14/h2-5,7,9,12H,6H2,1H3
InChIKeyDMNAZETWOYGZCI-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde?
The IUPAC name of 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde (CID 173411265) is 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde.
What is the SMILES notation for 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde?
The canonical SMILES for 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde is COC1C(=O)C=CC2CC(C=O)=CC=C21.
What is the InChIKey of 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde?
The InChIKey is DMNAZETWOYGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-12-10-4-2-8(7-13)6-9(10)3-5-11(12)14/h2-5,7,9,12H,6H2,1H3.
What are the key properties of 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde?
5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde has a molecular weight of 204.22 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-oxo-5,8a-dihydro-1H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 173411265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).