deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone

C7H6O — CID 12998378

IUPACdeuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone
SMILES[2H]C(=O)c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D,6D
InChIKeyHUMNYLRZRPPJDN-MZWXYZOWSA-N
MW112.16 g/mol
LogP1.50
Rot. Bonds1

About deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone

deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone (PubChem CID 12998378) has the molecular formula C7H6O and a molecular weight of 112.16 g/mol. Its IUPAC name is deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone.

Molecular Properties

Compound Namedeuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone
PubChem CID12998378
Molecular FormulaC7H6O
Molecular Weight112.16 g/mol
Exact Mass112.08
IUPAC Namedeuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone
SMILES[2H]C(=O)c1c([2H])c([2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D,6D
InChIKeyHUMNYLRZRPPJDN-MZWXYZOWSA-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 ≤ 500112.16
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-(2,3,4,5,6-pentadeuteriophenyl)methanone?
The IUPAC name of deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone (CID 12998378) is deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone.
What is the SMILES notation for deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone?
The canonical SMILES for deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone is [2H]C(=O)c1c([2H])c([2H])c([2H])c([2H])c1[2H].
What is the InChIKey of deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone?
The InChIKey is HUMNYLRZRPPJDN-MZWXYZOWSA-N. The full InChI is InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D,6D.
What are the key properties of deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone?
deuterio-(2,3,4,5,6-pentadeuteriophenyl)methanone has a molecular weight of 112.16 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-(2,3,4,5,6-pentadeuteriophenyl)methanone is sourced from PubChem (CID 12998378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).