3-deuteriocarbonylbenzonitrile

C8H5NO — CID 11062427

IUPAC3-deuteriocarbonylbenzonitrile
SMILES[2H]C(=O)c1cccc(C#N)c1
InChIInChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H/i6D
InChIKeyHGZJJKZPPMFIBU-RAMDWTOOSA-N
MW132.14 g/mol
LogP1.37
Rot. Bonds1

About 3-deuteriocarbonylbenzonitrile

3-deuteriocarbonylbenzonitrile (PubChem CID 11062427) has the molecular formula C8H5NO and a molecular weight of 132.14 g/mol. Its IUPAC name is 3-deuteriocarbonylbenzonitrile.

Molecular Properties

Compound Name3-deuteriocarbonylbenzonitrile
PubChem CID11062427
Molecular FormulaC8H5NO
Molecular Weight132.14 g/mol
Exact Mass132.04
IUPAC Name3-deuteriocarbonylbenzonitrile
SMILES[2H]C(=O)c1cccc(C#N)c1
InChIInChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H/i6D
InChIKeyHGZJJKZPPMFIBU-RAMDWTOOSA-N
XLogP1.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-deuteriocarbonylbenzonitrile?
The IUPAC name of 3-deuteriocarbonylbenzonitrile (CID 11062427) is 3-deuteriocarbonylbenzonitrile.
What is the SMILES notation for 3-deuteriocarbonylbenzonitrile?
The canonical SMILES for 3-deuteriocarbonylbenzonitrile is [2H]C(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-deuteriocarbonylbenzonitrile?
The InChIKey is HGZJJKZPPMFIBU-RAMDWTOOSA-N. The full InChI is InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H/i6D.
What are the key properties of 3-deuteriocarbonylbenzonitrile?
3-deuteriocarbonylbenzonitrile has a molecular weight of 132.14 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuteriocarbonylbenzonitrile is sourced from PubChem (CID 11062427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).