2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal

C14H12O3 — CID 165352783

IUPAC2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal
SMILESCC1=C(C(C)C=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O3/c1-8(7-15)12-9(2)13(16)10-5-3-4-6-11(10)14(12)17/h3-8H,1-2H3
InChIKeyIZXBUBQAENGPMD-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.22
Rot. Bonds2

About 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal

2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal (PubChem CID 165352783) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal.

Molecular Properties

Compound Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal
PubChem CID165352783
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal
SMILESCC1=C(C(C)C=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O3/c1-8(7-15)12-9(2)13(16)10-5-3-4-6-11(10)14(12)17/h3-8H,1-2H3
InChIKeyIZXBUBQAENGPMD-UHFFFAOYSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal?
The IUPAC name of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal (CID 165352783) is 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal.
What is the SMILES notation for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal?
The canonical SMILES for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal is CC1=C(C(C)C=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal?
The InChIKey is IZXBUBQAENGPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-8(7-15)12-9(2)13(16)10-5-3-4-6-11(10)14(12)17/h3-8H,1-2H3.
What are the key properties of 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal?
2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal has a molecular weight of 228.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal is sourced from PubChem (CID 165352783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).