1,4-diazepan-2-one

C5H10N2O — CID 13428532

IUPAC1,4-diazepan-2-one
SMILESO=C1CNCCCN1
InChIInChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
InChIKeyDRRVROVYLJHJIV-UHFFFAOYSA-N
MW114.15 g/mol
LogP-0.90
Rot. Bonds

About 1,4-diazepan-2-one

1,4-diazepan-2-one (PubChem CID 13428532) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1,4-diazepan-2-one.

Molecular Properties

Compound Name1,4-diazepan-2-one
PubChem CID13428532
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1,4-diazepan-2-one
SMILESO=C1CNCCCN1
InChIInChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8)
InChIKeyDRRVROVYLJHJIV-UHFFFAOYSA-N
XLogP-0.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetylhomopiperazine
CID 4186202
1,4-Diazepan-5-one
CID 2737264
2-amino-N-propylacetamide
CID 4961985
2-(1,4-Diazepan-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
CID 13057081
3-Methyl-1,4-diazepan-2-one
CID 17808893
2-(1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide
CID 13270103
2-(1,4-diazepan-1-yl)-N-methyl-N-pentylacetamide
CID 49853583
4-Methyl-1,4-diazepan-2-one
CID 12236517
(S)-3-Methyl-1,4-diazepan-2-one
CID 15023857
1-Methyl-1,4-diazepan-2-one
CID 18985347
1,4-Diazepan-5-one hydrochloride
CID 23090369
1,4-Diazepan-2-one hydrochloride
CID 23447544

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-2-one?
The IUPAC name of 1,4-diazepan-2-one (CID 13428532) is 1,4-diazepan-2-one.
What is the SMILES notation for 1,4-diazepan-2-one?
The canonical SMILES for 1,4-diazepan-2-one is O=C1CNCCCN1.
What is the InChIKey of 1,4-diazepan-2-one?
The InChIKey is DRRVROVYLJHJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c8-5-4-6-2-1-3-7-5/h6H,1-4H2,(H,7,8).
What are the key properties of 1,4-diazepan-2-one?
1,4-diazepan-2-one has a molecular weight of 114.15 g/mol, XLogP of -0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-2-one is sourced from PubChem (CID 13428532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).