5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one

C6H10N2O — CID 90430076

IUPAC5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCC1C=CNC(=O)NC1
InChIInChI=1S/C6H10N2O/c1-5-2-3-7-6(9)8-4-5/h2-3,5H,4H2,1H3,(H2,7,8,9)
InChIKeyCZQGJZGUEGAOMZ-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.45
Rot. Bonds

About 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one

5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one (PubChem CID 90430076) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one
PubChem CID90430076
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one
SMILESCC1C=CNC(=O)NC1
InChIInChI=1S/C6H10N2O/c1-5-2-3-7-6(9)8-4-5/h2-3,5H,4H2,1H3,(H2,7,8,9)
InChIKeyCZQGJZGUEGAOMZ-UHFFFAOYSA-N
XLogP0.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The IUPAC name of 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one (CID 90430076) is 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one.
What is the SMILES notation for 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The canonical SMILES for 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one is CC1C=CNC(=O)NC1.
What is the InChIKey of 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
The InChIKey is CZQGJZGUEGAOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-5-2-3-7-6(9)8-4-5/h2-3,5H,4H2,1H3,(H2,7,8,9).
What are the key properties of 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one?
5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one has a molecular weight of 126.16 g/mol, XLogP of 0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,4,5-tetrahydro-1,3-diazepin-2-one is sourced from PubChem (CID 90430076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).