1-methyl-1,4-diazepan-2-one

C6H12N2O — CID 18985347

IUPAC1-methyl-1,4-diazepan-2-one
SMILESCN1CCCNCC1=O
InChIInChI=1S/C6H12N2O/c1-8-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3
InChIKeyUCVJSGPCVKPWLY-UHFFFAOYSA-N
MW128.17 g/mol
LogP-0.56
Rot. Bonds

About 1-methyl-1,4-diazepan-2-one

1-methyl-1,4-diazepan-2-one (PubChem CID 18985347) has the molecular formula C6H12N2O and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-1,4-diazepan-2-one
PubChem CID18985347
Molecular FormulaC6H12N2O
Molecular Weight128.17 g/mol
Exact Mass128.09
IUPAC Name1-methyl-1,4-diazepan-2-one
SMILESCN1CCCNCC1=O
InChIInChI=1S/C6H12N2O/c1-8-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3
InChIKeyUCVJSGPCVKPWLY-UHFFFAOYSA-N
XLogP-0.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-1,4-diazepan-2-one (CID 18985347) is 1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-1,4-diazepan-2-one is CN1CCCNCC1=O.
What is the InChIKey of 1-methyl-1,4-diazepan-2-one?
The InChIKey is UCVJSGPCVKPWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-8-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3.
What are the key properties of 1-methyl-1,4-diazepan-2-one?
1-methyl-1,4-diazepan-2-one has a molecular weight of 128.17 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 18985347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).