2H-1,2-benzodiazocin-3-one

C10H8N2O — CID 54463149

IUPAC2H-1,2-benzodiazocin-3-one
SMILESO=C1C=CC=c2ccccc2=NN1
InChIInChI=1S/C10H8N2O/c13-10-7-3-5-8-4-1-2-6-9(8)11-12-10/h1-7H,(H,12,13)
InChIKeyXDACSQHKJWWBBW-UHFFFAOYSA-N
MW172.19 g/mol
LogP-0.31
Rot. Bonds

About 2H-1,2-benzodiazocin-3-one

2H-1,2-benzodiazocin-3-one (PubChem CID 54463149) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2H-1,2-benzodiazocin-3-one.

Molecular Properties

Compound Name2H-1,2-benzodiazocin-3-one
PubChem CID54463149
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2H-1,2-benzodiazocin-3-one
SMILESO=C1C=CC=c2ccccc2=NN1
InChIInChI=1S/C10H8N2O/c13-10-7-3-5-8-4-1-2-6-9(8)11-12-10/h1-7H,(H,12,13)
InChIKeyXDACSQHKJWWBBW-UHFFFAOYSA-N
XLogP-0.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-1,2-benzodiazocin-3-one?
The IUPAC name of 2H-1,2-benzodiazocin-3-one (CID 54463149) is 2H-1,2-benzodiazocin-3-one.
What is the SMILES notation for 2H-1,2-benzodiazocin-3-one?
The canonical SMILES for 2H-1,2-benzodiazocin-3-one is O=C1C=CC=c2ccccc2=NN1.
What is the InChIKey of 2H-1,2-benzodiazocin-3-one?
The InChIKey is XDACSQHKJWWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-10-7-3-5-8-4-1-2-6-9(8)11-12-10/h1-7H,(H,12,13).
What are the key properties of 2H-1,2-benzodiazocin-3-one?
2H-1,2-benzodiazocin-3-one has a molecular weight of 172.19 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2-benzodiazocin-3-one is sourced from PubChem (CID 54463149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).