6-amino-1,4-diazepan-5-one

C5H11N3O — CID 55285523

IUPAC6-amino-1,4-diazepan-5-one
SMILESNC1CNCCNC1=O
InChIInChI=1S/C5H11N3O/c6-4-3-7-1-2-8-5(4)9/h4,7H,1-3,6H2,(H,8,9)
InChIKeyXKNMQPGINLBBIB-UHFFFAOYSA-N
MW129.16 g/mol
LogP-1.97
Rot. Bonds

About 6-amino-1,4-diazepan-5-one

6-amino-1,4-diazepan-5-one (PubChem CID 55285523) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is 6-amino-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-amino-1,4-diazepan-5-one
PubChem CID55285523
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name6-amino-1,4-diazepan-5-one
SMILESNC1CNCCNC1=O
InChIInChI=1S/C5H11N3O/c6-4-3-7-1-2-8-5(4)9/h4,7H,1-3,6H2,(H,8,9)
InChIKeyXKNMQPGINLBBIB-UHFFFAOYSA-N
XLogP-1.97
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,4-diazepan-5-one?
The IUPAC name of 6-amino-1,4-diazepan-5-one (CID 55285523) is 6-amino-1,4-diazepan-5-one.
What is the SMILES notation for 6-amino-1,4-diazepan-5-one?
The canonical SMILES for 6-amino-1,4-diazepan-5-one is NC1CNCCNC1=O.
What is the InChIKey of 6-amino-1,4-diazepan-5-one?
The InChIKey is XKNMQPGINLBBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O/c6-4-3-7-1-2-8-5(4)9/h4,7H,1-3,6H2,(H,8,9).
What are the key properties of 6-amino-1,4-diazepan-5-one?
6-amino-1,4-diazepan-5-one has a molecular weight of 129.16 g/mol, XLogP of -1.97, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,4-diazepan-5-one is sourced from PubChem (CID 55285523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).