3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one

C6H10N2O — CID 67472846

IUPAC3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one
SMILESCN1CCC=CNC1=O
InChIInChI=1S/C6H10N2O/c1-8-5-3-2-4-7-6(8)9/h2,4H,3,5H2,1H3,(H,7,9)
InChIKeyYKBUDFCOLFOKLN-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.55
Rot. Bonds

About 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one

3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one (PubChem CID 67472846) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one.

Molecular Properties

Compound Name3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one
PubChem CID67472846
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one
SMILESCN1CCC=CNC1=O
InChIInChI=1S/C6H10N2O/c1-8-5-3-2-4-7-6(8)9/h2,4H,3,5H2,1H3,(H,7,9)
InChIKeyYKBUDFCOLFOKLN-UHFFFAOYSA-N
XLogP0.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one?
The IUPAC name of 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one (CID 67472846) is 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one.
What is the SMILES notation for 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one?
The canonical SMILES for 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one is CN1CCC=CNC1=O.
What is the InChIKey of 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one?
The InChIKey is YKBUDFCOLFOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-8-5-3-2-4-7-6(8)9/h2,4H,3,5H2,1H3,(H,7,9).
What are the key properties of 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one?
3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one has a molecular weight of 126.16 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-dihydro-1H-1,3-diazepin-2-one is sourced from PubChem (CID 67472846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).