2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one

C6H10N2O — CID 89068417

IUPAC2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one
SMILESCC1=NCCCC(=O)N1
InChIInChI=1S/C6H10N2O/c1-5-7-4-2-3-6(9)8-5/h2-4H2,1H3,(H,7,8,9)
InChIKeyZECABCZKLGPZJR-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.31
Rot. Bonds

About 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one

2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one (PubChem CID 89068417) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one.

Molecular Properties

Compound Name2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one
PubChem CID89068417
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one
SMILESCC1=NCCCC(=O)N1
InChIInChI=1S/C6H10N2O/c1-5-7-4-2-3-6(9)8-5/h2-4H2,1H3,(H,7,8,9)
InChIKeyZECABCZKLGPZJR-UHFFFAOYSA-N
XLogP0.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one?
The IUPAC name of 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one (CID 89068417) is 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one.
What is the SMILES notation for 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one?
The canonical SMILES for 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one is CC1=NCCCC(=O)N1.
What is the InChIKey of 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one?
The InChIKey is ZECABCZKLGPZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-5-7-4-2-3-6(9)8-5/h2-4H2,1H3,(H,7,8,9).
What are the key properties of 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one?
2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one has a molecular weight of 126.16 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 2-methyl-1,4,5,6-tetrahydro-1,3-diazepin-7-one is sourced from PubChem (CID 89068417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).