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

C6H8N2O — CID 10749174

IUPAC4-methyl-1,3-dihydro-1,3-diazepin-2-one
SMILESCC1=CC=CNC(=O)N1
InChIInChI=1S/C6H8N2O/c1-5-3-2-4-7-6(9)8-5/h2-4H,1H3,(H2,7,8,9)
InChIKeyHFGSBHHCHGGFLO-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.72
Rot. Bonds

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

4-methyl-1,3-dihydro-1,3-diazepin-2-one (PubChem CID 10749174) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 4-methyl-1,3-dihydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name4-methyl-1,3-dihydro-1,3-diazepin-2-one
PubChem CID10749174
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name4-methyl-1,3-dihydro-1,3-diazepin-2-one
SMILESCC1=CC=CNC(=O)N1
InChIInChI=1S/C6H8N2O/c1-5-3-2-4-7-6(9)8-5/h2-4H,1H3,(H2,7,8,9)
InChIKeyHFGSBHHCHGGFLO-UHFFFAOYSA-N
XLogP0.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-dihydro-1,3-diazepin-2-one?
The IUPAC name of 4-methyl-1,3-dihydro-1,3-diazepin-2-one (CID 10749174) is 4-methyl-1,3-dihydro-1,3-diazepin-2-one.
What is the SMILES notation for 4-methyl-1,3-dihydro-1,3-diazepin-2-one?
The canonical SMILES for 4-methyl-1,3-dihydro-1,3-diazepin-2-one is CC1=CC=CNC(=O)N1.
What is the InChIKey of 4-methyl-1,3-dihydro-1,3-diazepin-2-one?
The InChIKey is HFGSBHHCHGGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-3-2-4-7-6(9)8-5/h2-4H,1H3,(H2,7,8,9).
What are the key properties of 4-methyl-1,3-dihydro-1,3-diazepin-2-one?
4-methyl-1,3-dihydro-1,3-diazepin-2-one has a molecular weight of 124.14 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dihydro-1,3-diazepin-2-one is sourced from PubChem (CID 10749174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).