1,3-diazepan-2-one

C5H10N2O — CID 29396

IUPAC1,3-diazepan-2-one
SMILESO=C1NCCCCN1
InChIInChI=1S/C5H10N2O/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)
InChIKeyRLFFWWKJSJOYMQ-UHFFFAOYSA-N
MW114.15 g/mol
LogP0.08
Rot. Bonds

About 1,3-diazepan-2-one

1,3-diazepan-2-one (PubChem CID 29396) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1,3-diazepan-2-one.

Molecular Properties

Compound Name1,3-diazepan-2-one
PubChem CID29396
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1,3-diazepan-2-one
SMILESO=C1NCCCCN1
InChIInChI=1S/C5H10N2O/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8)
InChIKeyRLFFWWKJSJOYMQ-UHFFFAOYSA-N
XLogP0.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazepan-2-one?
The IUPAC name of 1,3-diazepan-2-one (CID 29396) is 1,3-diazepan-2-one.
What is the SMILES notation for 1,3-diazepan-2-one?
The canonical SMILES for 1,3-diazepan-2-one is O=C1NCCCCN1.
What is the InChIKey of 1,3-diazepan-2-one?
The InChIKey is RLFFWWKJSJOYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c8-5-6-3-1-2-4-7-5/h1-4H2,(H2,6,7,8).
What are the key properties of 1,3-diazepan-2-one?
1,3-diazepan-2-one has a molecular weight of 114.15 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazepan-2-one is sourced from PubChem (CID 29396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).