4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one

C4H7N3O2 — CID 121408736

IUPAC4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one
SMILESNC1=NCOC(=O)CN1
InChIInChI=1S/C4H7N3O2/c5-4-6-1-3(8)9-2-7-4/h1-2H2,(H3,5,6,7)
InChIKeyANEXONZDJSNAQA-UHFFFAOYSA-N
MW129.12 g/mol
LogP-1.60
Rot. Bonds

About 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one

4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one (PubChem CID 121408736) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one.

Molecular Properties

Compound Name4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one
PubChem CID121408736
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one
SMILESNC1=NCOC(=O)CN1
InChIInChI=1S/C4H7N3O2/c5-4-6-1-3(8)9-2-7-4/h1-2H2,(H3,5,6,7)
InChIKeyANEXONZDJSNAQA-UHFFFAOYSA-N
XLogP-1.60
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(N'-methylcarbamimidoyl)amino]acetate
CID 62359153
ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate
CID 62359531
propyl 2-[(N'-methylcarbamimidoyl)amino]acetate
CID 87620850
4-Amino-2,5-dimethyl-2,6-dihydro-1,3,5-oxadiazepin-7-one
CID 121408724
methyl 2-[methyl-(N'-methylcarbamimidoyl)amino]acetate
CID 142048352
2-[(N'-methylcarbamimidoyl)amino]acetate
CID 23104001
Methyl 2-[[amino(ethylamino)methylidene]amino]acetate
CID 62362395

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one?
The IUPAC name of 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one (CID 121408736) is 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one.
What is the SMILES notation for 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one?
The canonical SMILES for 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one is NC1=NCOC(=O)CN1.
What is the InChIKey of 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one?
The InChIKey is ANEXONZDJSNAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2/c5-4-6-1-3(8)9-2-7-4/h1-2H2,(H3,5,6,7).
What are the key properties of 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one?
4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one has a molecular weight of 129.12 g/mol, XLogP of -1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6-dihydro-2H-1,3,5-oxadiazepin-7-one is sourced from PubChem (CID 121408736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).