1,3,6,7-tetrahydro-1,4-diazepin-2-one

C5H8N2O — CID 58919847

IUPAC1,3,6,7-tetrahydro-1,4-diazepin-2-one
SMILESO=C1CN=CCCN1
InChIInChI=1S/C5H8N2O/c8-5-4-6-2-1-3-7-5/h2H,1,3-4H2,(H,7,8)
InChIKeyYWSYDJFJYYKIBJ-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.42
Rot. Bonds

About 1,3,6,7-tetrahydro-1,4-diazepin-2-one

1,3,6,7-tetrahydro-1,4-diazepin-2-one (PubChem CID 58919847) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 1,3,6,7-tetrahydro-1,4-diazepin-2-one.

Molecular Properties

Compound Name1,3,6,7-tetrahydro-1,4-diazepin-2-one
PubChem CID58919847
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name1,3,6,7-tetrahydro-1,4-diazepin-2-one
SMILESO=C1CN=CCCN1
InChIInChI=1S/C5H8N2O/c8-5-4-6-2-1-3-7-5/h2H,1,3-4H2,(H,7,8)
InChIKeyYWSYDJFJYYKIBJ-UHFFFAOYSA-N
XLogP-0.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The IUPAC name of 1,3,6,7-tetrahydro-1,4-diazepin-2-one (CID 58919847) is 1,3,6,7-tetrahydro-1,4-diazepin-2-one.
What is the SMILES notation for 1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The canonical SMILES for 1,3,6,7-tetrahydro-1,4-diazepin-2-one is O=C1CN=CCCN1.
What is the InChIKey of 1,3,6,7-tetrahydro-1,4-diazepin-2-one?
The InChIKey is YWSYDJFJYYKIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c8-5-4-6-2-1-3-7-5/h2H,1,3-4H2,(H,7,8).
What are the key properties of 1,3,6,7-tetrahydro-1,4-diazepin-2-one?
1,3,6,7-tetrahydro-1,4-diazepin-2-one has a molecular weight of 112.13 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetrahydro-1,4-diazepin-2-one is sourced from PubChem (CID 58919847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).