4,6-dihydro-1,3-diazepin-5-one

C5H6N2O — CID 145225413

IUPAC4,6-dihydro-1,3-diazepin-5-one
SMILESO=C1CC=NC=NC1
InChIInChI=1S/C5H6N2O/c8-5-1-2-6-4-7-3-5/h2,4H,1,3H2
InChIKeyMYSHVULOGNRTBJ-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.06
Rot. Bonds

About 4,6-dihydro-1,3-diazepin-5-one

4,6-dihydro-1,3-diazepin-5-one (PubChem CID 145225413) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 4,6-dihydro-1,3-diazepin-5-one.

Molecular Properties

Compound Name4,6-dihydro-1,3-diazepin-5-one
PubChem CID145225413
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name4,6-dihydro-1,3-diazepin-5-one
SMILESO=C1CC=NC=NC1
InChIInChI=1S/C5H6N2O/c8-5-1-2-6-4-7-3-5/h2,4H,1,3H2
InChIKeyMYSHVULOGNRTBJ-UHFFFAOYSA-N
XLogP0.06
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydro-1,3-diazepin-5-one?
The IUPAC name of 4,6-dihydro-1,3-diazepin-5-one (CID 145225413) is 4,6-dihydro-1,3-diazepin-5-one.
What is the SMILES notation for 4,6-dihydro-1,3-diazepin-5-one?
The canonical SMILES for 4,6-dihydro-1,3-diazepin-5-one is O=C1CC=NC=NC1.
What is the InChIKey of 4,6-dihydro-1,3-diazepin-5-one?
The InChIKey is MYSHVULOGNRTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c8-5-1-2-6-4-7-3-5/h2,4H,1,3H2.
What are the key properties of 4,6-dihydro-1,3-diazepin-5-one?
4,6-dihydro-1,3-diazepin-5-one has a molecular weight of 110.12 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydro-1,3-diazepin-5-one is sourced from PubChem (CID 145225413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).