1,2,3,4-tetrahydro-1,4-diazepin-5-one

C5H8N2O — CID 15062870

IUPAC1,2,3,4-tetrahydro-1,4-diazepin-5-one
SMILESO=C1C=CNCCN1
InChIInChI=1S/C5H8N2O/c8-5-1-2-6-3-4-7-5/h1-2,6H,3-4H2,(H,7,8)
InChIKeyUYZJNUFAVRXCCT-UHFFFAOYSA-N
MW112.13 g/mol
LogP-0.78
Rot. Bonds

About 1,2,3,4-tetrahydro-1,4-diazepin-5-one

1,2,3,4-tetrahydro-1,4-diazepin-5-one (PubChem CID 15062870) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 1,2,3,4-tetrahydro-1,4-diazepin-5-one.

Molecular Properties

Compound Name1,2,3,4-tetrahydro-1,4-diazepin-5-one
PubChem CID15062870
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name1,2,3,4-tetrahydro-1,4-diazepin-5-one
SMILESO=C1C=CNCCN1
InChIInChI=1S/C5H8N2O/c8-5-1-2-6-3-4-7-5/h1-2,6H,3-4H2,(H,7,8)
InChIKeyUYZJNUFAVRXCCT-UHFFFAOYSA-N
XLogP-0.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydro-1,4-diazepin-5-one?
The IUPAC name of 1,2,3,4-tetrahydro-1,4-diazepin-5-one (CID 15062870) is 1,2,3,4-tetrahydro-1,4-diazepin-5-one.
What is the SMILES notation for 1,2,3,4-tetrahydro-1,4-diazepin-5-one?
The canonical SMILES for 1,2,3,4-tetrahydro-1,4-diazepin-5-one is O=C1C=CNCCN1.
What is the InChIKey of 1,2,3,4-tetrahydro-1,4-diazepin-5-one?
The InChIKey is UYZJNUFAVRXCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c8-5-1-2-6-3-4-7-5/h1-2,6H,3-4H2,(H,7,8).
What are the key properties of 1,2,3,4-tetrahydro-1,4-diazepin-5-one?
1,2,3,4-tetrahydro-1,4-diazepin-5-one has a molecular weight of 112.13 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydro-1,4-diazepin-5-one is sourced from PubChem (CID 15062870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).