2-benzyl-1-deuterioprop-2-en-1-one

C10H10O — CID 166025092

IUPAC2-benzyl-1-deuterioprop-2-en-1-one
SMILES[2H]C(=O)C(=C)Cc1ccccc1
InChIInChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8H,1,7H2/i8D
InChIKeyDHNSDRAPEVOWJB-BNEYPBHNSA-N
MW147.20 g/mol
LogP1.98
Rot. Bonds3

About 2-benzyl-1-deuterioprop-2-en-1-one

2-benzyl-1-deuterioprop-2-en-1-one (PubChem CID 166025092) has the molecular formula C10H10O and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-benzyl-1-deuterioprop-2-en-1-one.

Molecular Properties

Compound Name2-benzyl-1-deuterioprop-2-en-1-one
PubChem CID166025092
Molecular FormulaC10H10O
Molecular Weight147.20 g/mol
Exact Mass147.08
IUPAC Name2-benzyl-1-deuterioprop-2-en-1-one
SMILES[2H]C(=O)C(=C)Cc1ccccc1
InChIInChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8H,1,7H2/i8D
InChIKeyDHNSDRAPEVOWJB-BNEYPBHNSA-N
XLogP1.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-deuterioprop-2-en-1-one?
The IUPAC name of 2-benzyl-1-deuterioprop-2-en-1-one (CID 166025092) is 2-benzyl-1-deuterioprop-2-en-1-one.
What is the SMILES notation for 2-benzyl-1-deuterioprop-2-en-1-one?
The canonical SMILES for 2-benzyl-1-deuterioprop-2-en-1-one is [2H]C(=O)C(=C)Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-deuterioprop-2-en-1-one?
The InChIKey is DHNSDRAPEVOWJB-BNEYPBHNSA-N. The full InChI is InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8H,1,7H2/i8D.
What are the key properties of 2-benzyl-1-deuterioprop-2-en-1-one?
2-benzyl-1-deuterioprop-2-en-1-one has a molecular weight of 147.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-deuterioprop-2-en-1-one is sourced from PubChem (CID 166025092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).