2-(trideuteriomethyl)-3,1-benzoxazin-4-one

C9H7NO2 — CID 71312753

IUPAC2-(trideuteriomethyl)-3,1-benzoxazin-4-one
SMILES[2H]C([2H])([2H])c1nc2ccccc2c(=O)o1
InChIInChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3/i1D3
InChIKeyWMQSKECCMQRJRX-FIBGUPNXSA-N
MW164.18 g/mol
LogP1.50
Rot. Bonds1

About 2-(trideuteriomethyl)-3,1-benzoxazin-4-one

2-(trideuteriomethyl)-3,1-benzoxazin-4-one (PubChem CID 71312753) has the molecular formula C9H7NO2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-(trideuteriomethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(trideuteriomethyl)-3,1-benzoxazin-4-one
PubChem CID71312753
Molecular FormulaC9H7NO2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name2-(trideuteriomethyl)-3,1-benzoxazin-4-one
SMILES[2H]C([2H])([2H])c1nc2ccccc2c(=O)o1
InChIInChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3/i1D3
InChIKeyWMQSKECCMQRJRX-FIBGUPNXSA-N
XLogP1.50
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-(trideuteriomethyl)-3,1-benzoxazin-4-one (CID 71312753) is 2-(trideuteriomethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(trideuteriomethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(trideuteriomethyl)-3,1-benzoxazin-4-one is [2H]C([2H])([2H])c1nc2ccccc2c(=O)o1.
What is the InChIKey of 2-(trideuteriomethyl)-3,1-benzoxazin-4-one?
The InChIKey is WMQSKECCMQRJRX-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3/i1D3.
What are the key properties of 2-(trideuteriomethyl)-3,1-benzoxazin-4-one?
2-(trideuteriomethyl)-3,1-benzoxazin-4-one has a molecular weight of 164.18 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 71312753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).