1,3-diazepin-4-one

C5H4N2O — CID 57131110

IUPAC1,3-diazepin-4-one
SMILESO=c1cccncn1
InChIInChI=1S/C5H4N2O/c8-5-2-1-3-6-4-7-5/h1-4H
InChIKeyFTILCXVKLGJBPW-UHFFFAOYSA-N
MW108.10 g/mol
LogP-0.16
Rot. Bonds

About 1,3-diazepin-4-one

1,3-diazepin-4-one (PubChem CID 57131110) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 1,3-diazepin-4-one.

Molecular Properties

Compound Name1,3-diazepin-4-one
PubChem CID57131110
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name1,3-diazepin-4-one
SMILESO=c1cccncn1
InChIInChI=1S/C5H4N2O/c8-5-2-1-3-6-4-7-5/h1-4H
InChIKeyFTILCXVKLGJBPW-UHFFFAOYSA-N
XLogP-0.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazepin-4-one?
The IUPAC name of 1,3-diazepin-4-one (CID 57131110) is 1,3-diazepin-4-one.
What is the SMILES notation for 1,3-diazepin-4-one?
The canonical SMILES for 1,3-diazepin-4-one is O=c1cccncn1.
What is the InChIKey of 1,3-diazepin-4-one?
The InChIKey is FTILCXVKLGJBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c8-5-2-1-3-6-4-7-5/h1-4H.
What are the key properties of 1,3-diazepin-4-one?
1,3-diazepin-4-one has a molecular weight of 108.10 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazepin-4-one is sourced from PubChem (CID 57131110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).