3-methyl-1,7-dihydro-1,4-diazepin-2-one

C6H8N2O — CID 142816298

IUPAC3-methyl-1,7-dihydro-1,4-diazepin-2-one
SMILESCC1=NC=CCNC1=O
InChIInChI=1S/C6H8N2O/c1-5-6(9)8-4-2-3-7-5/h2-3H,4H2,1H3,(H,8,9)
InChIKeyBMHBWOMJZXTRCP-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.09
Rot. Bonds

About 3-methyl-1,7-dihydro-1,4-diazepin-2-one

3-methyl-1,7-dihydro-1,4-diazepin-2-one (PubChem CID 142816298) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-methyl-1,7-dihydro-1,4-diazepin-2-one.

Molecular Properties

Compound Name3-methyl-1,7-dihydro-1,4-diazepin-2-one
PubChem CID142816298
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3-methyl-1,7-dihydro-1,4-diazepin-2-one
SMILESCC1=NC=CCNC1=O
InChIInChI=1S/C6H8N2O/c1-5-6(9)8-4-2-3-7-5/h2-3H,4H2,1H3,(H,8,9)
InChIKeyBMHBWOMJZXTRCP-UHFFFAOYSA-N
XLogP0.09
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1,7-dihydro-1,4-diazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,7-dihydro-1,4-diazepin-2-one?
The IUPAC name of 3-methyl-1,7-dihydro-1,4-diazepin-2-one (CID 142816298) is 3-methyl-1,7-dihydro-1,4-diazepin-2-one.
What is the SMILES notation for 3-methyl-1,7-dihydro-1,4-diazepin-2-one?
The canonical SMILES for 3-methyl-1,7-dihydro-1,4-diazepin-2-one is CC1=NC=CCNC1=O.
What is the InChIKey of 3-methyl-1,7-dihydro-1,4-diazepin-2-one?
The InChIKey is BMHBWOMJZXTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-6(9)8-4-2-3-7-5/h2-3H,4H2,1H3,(H,8,9).
What are the key properties of 3-methyl-1,7-dihydro-1,4-diazepin-2-one?
3-methyl-1,7-dihydro-1,4-diazepin-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,7-dihydro-1,4-diazepin-2-one is sourced from PubChem (CID 142816298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).