1,2,5,6-tetrahydro-1,3-diazepin-7-one

C5H8N2O — CID 91066626

IUPAC1,2,5,6-tetrahydro-1,3-diazepin-7-one
SMILESO=C1CCC=NCN1
InChIInChI=1S/C5H8N2O/c8-5-2-1-3-6-4-7-5/h3H,1-2,4H2,(H,7,8)
InChIKeyNNHKIEZFNVPKGT-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.08
Rot. Bonds

About 1,2,5,6-tetrahydro-1,3-diazepin-7-one

1,2,5,6-tetrahydro-1,3-diazepin-7-one (PubChem CID 91066626) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 1,2,5,6-tetrahydro-1,3-diazepin-7-one.

Molecular Properties

Compound Name1,2,5,6-tetrahydro-1,3-diazepin-7-one
PubChem CID91066626
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name1,2,5,6-tetrahydro-1,3-diazepin-7-one
SMILESO=C1CCC=NCN1
InChIInChI=1S/C5H8N2O/c8-5-2-1-3-6-4-7-5/h3H,1-2,4H2,(H,7,8)
InChIKeyNNHKIEZFNVPKGT-UHFFFAOYSA-N
XLogP-0.08
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 ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,5,6-tetrahydro-1,3-diazepin-7-one?
The IUPAC name of 1,2,5,6-tetrahydro-1,3-diazepin-7-one (CID 91066626) is 1,2,5,6-tetrahydro-1,3-diazepin-7-one.
What is the SMILES notation for 1,2,5,6-tetrahydro-1,3-diazepin-7-one?
The canonical SMILES for 1,2,5,6-tetrahydro-1,3-diazepin-7-one is O=C1CCC=NCN1.
What is the InChIKey of 1,2,5,6-tetrahydro-1,3-diazepin-7-one?
The InChIKey is NNHKIEZFNVPKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c8-5-2-1-3-6-4-7-5/h3H,1-2,4H2,(H,7,8).
What are the key properties of 1,2,5,6-tetrahydro-1,3-diazepin-7-one?
1,2,5,6-tetrahydro-1,3-diazepin-7-one has a molecular weight of 112.13 g/mol, XLogP of -0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6-tetrahydro-1,3-diazepin-7-one is sourced from PubChem (CID 91066626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).