5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one

C6H9N2O2- — CID 163663520

IUPAC5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one
SMILESCC1=CCN([O-])NC(=O)C1
InChIInChI=1S/C6H9N2O2/c1-5-2-3-8(10)7-6(9)4-5/h2H,3-4H2,1H3,(H,7,9)/q-1
InChIKeyXMXUFIIGWRJGNM-UHFFFAOYSA-N
MW141.15 g/mol
LogP0.17
Rot. Bonds

About 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one

5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one (PubChem CID 163663520) has the molecular formula C6H9N2O2- and a molecular weight of 141.15 g/mol. Its IUPAC name is 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one.

Molecular Properties

Compound Name5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one
PubChem CID163663520
Molecular FormulaC6H9N2O2-
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one
SMILESCC1=CCN([O-])NC(=O)C1
InChIInChI=1S/C6H9N2O2/c1-5-2-3-8(10)7-6(9)4-5/h2H,3-4H2,1H3,(H,7,9)/q-1
InChIKeyXMXUFIIGWRJGNM-UHFFFAOYSA-N
XLogP0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one?
The IUPAC name of 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one (CID 163663520) is 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one.
What is the SMILES notation for 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one?
The canonical SMILES for 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one is CC1=CCN([O-])NC(=O)C1.
What is the InChIKey of 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one?
The InChIKey is XMXUFIIGWRJGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O2/c1-5-2-3-8(10)7-6(9)4-5/h2H,3-4H2,1H3,(H,7,9)/q-1.
What are the key properties of 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one?
5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one has a molecular weight of 141.15 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxido-3,6-dihydro-1H-diazepin-7-one is sourced from PubChem (CID 163663520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).