6-deuterio-3H-quinazolin-4-one

C8H6N2O — CID 175821889

IUPAC6-deuterio-3H-quinazolin-4-one
SMILES[2H]c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)/i1D
InChIKeyQMNUDYFKZYBWQX-MICDWDOJSA-N
MW147.16 g/mol
LogP0.92
Rot. Bonds

About 6-deuterio-3H-quinazolin-4-one

6-deuterio-3H-quinazolin-4-one (PubChem CID 175821889) has the molecular formula C8H6N2O and a molecular weight of 147.16 g/mol. Its IUPAC name is 6-deuterio-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-deuterio-3H-quinazolin-4-one
PubChem CID175821889
Molecular FormulaC8H6N2O
Molecular Weight147.16 g/mol
Exact Mass147.05
IUPAC Name6-deuterio-3H-quinazolin-4-one
SMILES[2H]c1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)/i1D
InChIKeyQMNUDYFKZYBWQX-MICDWDOJSA-N
XLogP0.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-deuterio-3H-quinazolin-4-one?
The IUPAC name of 6-deuterio-3H-quinazolin-4-one (CID 175821889) is 6-deuterio-3H-quinazolin-4-one.
What is the SMILES notation for 6-deuterio-3H-quinazolin-4-one?
The canonical SMILES for 6-deuterio-3H-quinazolin-4-one is [2H]c1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of 6-deuterio-3H-quinazolin-4-one?
The InChIKey is QMNUDYFKZYBWQX-MICDWDOJSA-N. The full InChI is InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)/i1D.
What are the key properties of 6-deuterio-3H-quinazolin-4-one?
6-deuterio-3H-quinazolin-4-one has a molecular weight of 147.16 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-3H-quinazolin-4-one is sourced from PubChem (CID 175821889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).