(1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one

C7H8N2O — CID 131019663

IUPAC(1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one
SMILESO=C1C[C@H]2C[C@@H]3N=N[C@@H]2[C@H]13
InChIInChI=1S/C7H8N2O/c10-5-2-3-1-4-6(5)7(3)9-8-4/h3-4,6-7H,1-2H2/t3-,4+,6+,7+/m1/s1
InChIKeyRXBXJPJXFRWTBC-HBGVPEAKSA-N
MW136.15 g/mol
LogP0.80
Rot. Bonds

About (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one

(1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one (PubChem CID 131019663) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one.

Molecular Properties

Compound Name(1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one
PubChem CID131019663
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one
SMILESO=C1C[C@H]2C[C@@H]3N=N[C@@H]2[C@H]13
InChIInChI=1S/C7H8N2O/c10-5-2-3-1-4-6(5)7(3)9-8-4/h3-4,6-7H,1-2H2/t3-,4+,6+,7+/m1/s1
InChIKeyRXBXJPJXFRWTBC-HBGVPEAKSA-N
XLogP0.80
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one?
The IUPAC name of (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one (CID 131019663) is (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one.
What is the SMILES notation for (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one?
The canonical SMILES for (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one is O=C1C[C@H]2C[C@@H]3N=N[C@@H]2[C@H]13.
What is the InChIKey of (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one?
The InChIKey is RXBXJPJXFRWTBC-HBGVPEAKSA-N. The full InChI is InChI=1S/C7H8N2O/c10-5-2-3-1-4-6(5)7(3)9-8-4/h3-4,6-7H,1-2H2/t3-,4+,6+,7+/m1/s1.
What are the key properties of (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one?
(1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one has a molecular weight of 136.15 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R)-4,5-diazatricyclo[4.3.0.03,7]non-4-en-8-one is sourced from PubChem (CID 131019663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).