deuterio-(4-methoxyphenyl)methanone

C8H8O2 — CID 11252044

IUPACdeuterio-(4-methoxyphenyl)methanone
SMILES[2H]C(=O)c1ccc(OC)cc1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i6D
InChIKeyZRSNZINYAWTAHE-RAMDWTOOSA-N
MW137.16 g/mol
LogP1.51
Rot. Bonds2

About deuterio-(4-methoxyphenyl)methanone

deuterio-(4-methoxyphenyl)methanone (PubChem CID 11252044) has the molecular formula C8H8O2 and a molecular weight of 137.16 g/mol. Its IUPAC name is deuterio-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Namedeuterio-(4-methoxyphenyl)methanone
PubChem CID11252044
Molecular FormulaC8H8O2
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Namedeuterio-(4-methoxyphenyl)methanone
SMILES[2H]C(=O)c1ccc(OC)cc1
InChIInChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i6D
InChIKeyZRSNZINYAWTAHE-RAMDWTOOSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 51.51
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 deuterio-(4-methoxyphenyl)methanone?
The IUPAC name of deuterio-(4-methoxyphenyl)methanone (CID 11252044) is deuterio-(4-methoxyphenyl)methanone.
What is the SMILES notation for deuterio-(4-methoxyphenyl)methanone?
The canonical SMILES for deuterio-(4-methoxyphenyl)methanone is [2H]C(=O)c1ccc(OC)cc1.
What is the InChIKey of deuterio-(4-methoxyphenyl)methanone?
The InChIKey is ZRSNZINYAWTAHE-RAMDWTOOSA-N. The full InChI is InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i6D.
What are the key properties of deuterio-(4-methoxyphenyl)methanone?
deuterio-(4-methoxyphenyl)methanone has a molecular weight of 137.16 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(4-methoxyphenyl)methanone is sourced from PubChem (CID 11252044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).