1H-1,4-diazocin-2-one

C6H6N2O — CID 123509435

IUPAC1H-1,4-diazocin-2-one
SMILESO=C1/C=N\C=CC=CN1
InChIInChI=1S/C6H6N2O/c9-6-5-7-3-1-2-4-8-6/h1-5H,(H,8,9)
InChIKeyNFXUARZHFLOIJF-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.21
Rot. Bonds

About 1H-1,4-diazocin-2-one

1H-1,4-diazocin-2-one (PubChem CID 123509435) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 1H-1,4-diazocin-2-one.

Molecular Properties

Compound Name1H-1,4-diazocin-2-one
PubChem CID123509435
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name1H-1,4-diazocin-2-one
SMILESO=C1/C=N\C=CC=CN1
InChIInChI=1S/C6H6N2O/c9-6-5-7-3-1-2-4-8-6/h1-5H,(H,8,9)
InChIKeyNFXUARZHFLOIJF-UHFFFAOYSA-N
XLogP0.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-Diazocin-6-one
CID 17968331
1,7-Dihydro-1,4-diazepin-2-one
CID 20489662
1H-1,5-diazocin-2-one
CID 53879212
5-ethenyl-1H-pyrazin-2-one
CID 129983836
ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
CID 143328533
N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
CID 143328534

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-diazocin-2-one?
The IUPAC name of 1H-1,4-diazocin-2-one (CID 123509435) is 1H-1,4-diazocin-2-one.
What is the SMILES notation for 1H-1,4-diazocin-2-one?
The canonical SMILES for 1H-1,4-diazocin-2-one is O=C1/C=N\C=CC=CN1.
What is the InChIKey of 1H-1,4-diazocin-2-one?
The InChIKey is NFXUARZHFLOIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c9-6-5-7-3-1-2-4-8-6/h1-5H,(H,8,9).
What are the key properties of 1H-1,4-diazocin-2-one?
1H-1,4-diazocin-2-one has a molecular weight of 122.13 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-diazocin-2-one is sourced from PubChem (CID 123509435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).