deuterio(phenyl)methanone

C7H6O — CID 10887848

IUPACdeuterio(phenyl)methanone
SMILES[2H]C(=O)c1ccccc1
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i6D
InChIKeyHUMNYLRZRPPJDN-RAMDWTOOSA-N
MW107.13 g/mol
LogP1.50
Rot. Bonds1

About deuterio(phenyl)methanone

deuterio(phenyl)methanone (PubChem CID 10887848) has the molecular formula C7H6O and a molecular weight of 107.13 g/mol. Its IUPAC name is deuterio(phenyl)methanone.

Molecular Properties

Compound Namedeuterio(phenyl)methanone
PubChem CID10887848
Molecular FormulaC7H6O
Molecular Weight107.13 g/mol
Exact Mass107.05
IUPAC Namedeuterio(phenyl)methanone
SMILES[2H]C(=O)c1ccccc1
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i6D
InChIKeyHUMNYLRZRPPJDN-RAMDWTOOSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.13
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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(phenyl)methanone?
The IUPAC name of deuterio(phenyl)methanone (CID 10887848) is deuterio(phenyl)methanone.
What is the SMILES notation for deuterio(phenyl)methanone?
The canonical SMILES for deuterio(phenyl)methanone is [2H]C(=O)c1ccccc1.
What is the InChIKey of deuterio(phenyl)methanone?
The InChIKey is HUMNYLRZRPPJDN-RAMDWTOOSA-N. The full InChI is InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i6D.
What are the key properties of deuterio(phenyl)methanone?
deuterio(phenyl)methanone has a molecular weight of 107.13 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(phenyl)methanone is sourced from PubChem (CID 10887848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).