1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one

C9H9N2O2- — CID 89406142

IUPAC1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESO=C1CNCc2ccccc2N1[O-]
InChIInChI=1S/C9H9N2O2/c12-9-6-10-5-7-3-1-2-4-8(7)11(9)13/h1-4,10H,5-6H2/q-1
InChIKeyKZOMNIHBYYNHHG-UHFFFAOYSA-N
MW177.18 g/mol
LogP0.62
Rot. Bonds

About 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one

1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one (PubChem CID 89406142) has the molecular formula C9H9N2O2- and a molecular weight of 177.18 g/mol. Its IUPAC name is 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one
PubChem CID89406142
Molecular FormulaC9H9N2O2-
Molecular Weight177.18 g/mol
Exact Mass177.07
IUPAC Name1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one
SMILESO=C1CNCc2ccccc2N1[O-]
InChIInChI=1S/C9H9N2O2/c12-9-6-10-5-7-3-1-2-4-8(7)11(9)13/h1-4,10H,5-6H2/q-1
InChIKeyKZOMNIHBYYNHHG-UHFFFAOYSA-N
XLogP0.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one (CID 89406142) is 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one is O=C1CNCc2ccccc2N1[O-].
What is the InChIKey of 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
The InChIKey is KZOMNIHBYYNHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O2/c12-9-6-10-5-7-3-1-2-4-8(7)11(9)13/h1-4,10H,5-6H2/q-1.
What are the key properties of 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one?
1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one has a molecular weight of 177.18 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4,5-dihydro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 89406142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).