4-acetylnaphthalene-1-carbaldehyde

C13H10O2 — CID 59092057

IUPAC4-acetylnaphthalene-1-carbaldehyde
SMILESCC(=O)c1ccc(C=O)c2ccccc12
InChIInChI=1S/C13H10O2/c1-9(15)11-7-6-10(8-14)12-4-2-3-5-13(11)12/h2-8H,1H3
InChIKeyOBFCWHDFZHMXPR-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.85
Rot. Bonds2

About 4-acetylnaphthalene-1-carbaldehyde

4-acetylnaphthalene-1-carbaldehyde (PubChem CID 59092057) has the molecular formula C13H10O2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-acetylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-acetylnaphthalene-1-carbaldehyde
PubChem CID59092057
Molecular FormulaC13H10O2
Molecular Weight198.22 g/mol
Exact Mass198.07
IUPAC Name4-acetylnaphthalene-1-carbaldehyde
SMILESCC(=O)c1ccc(C=O)c2ccccc12
InChIInChI=1S/C13H10O2/c1-9(15)11-7-6-10(8-14)12-4-2-3-5-13(11)12/h2-8H,1H3
InChIKeyOBFCWHDFZHMXPR-UHFFFAOYSA-N
XLogP2.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylnaphthalene-1-carbaldehyde?
The IUPAC name of 4-acetylnaphthalene-1-carbaldehyde (CID 59092057) is 4-acetylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 4-acetylnaphthalene-1-carbaldehyde?
The canonical SMILES for 4-acetylnaphthalene-1-carbaldehyde is CC(=O)c1ccc(C=O)c2ccccc12.
What is the InChIKey of 4-acetylnaphthalene-1-carbaldehyde?
The InChIKey is OBFCWHDFZHMXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2/c1-9(15)11-7-6-10(8-14)12-4-2-3-5-13(11)12/h2-8H,1H3.
What are the key properties of 4-acetylnaphthalene-1-carbaldehyde?
4-acetylnaphthalene-1-carbaldehyde has a molecular weight of 198.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 59092057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).