(2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile

C8H9N3O — CID 153407116

IUPAC(2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile
SMILESCC1=C[C@@H](C#N)N2C[C@@H]1NC2=O
InChIInChI=1S/C8H9N3O/c1-5-2-6(3-9)11-4-7(5)10-8(11)12/h2,6-7H,4H2,1H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyMCIDFJSDXMPSOI-BQBZGAKWSA-N
MW163.18 g/mol
LogP0.23
Rot. Bonds

About (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile

(2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile (PubChem CID 153407116) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile
PubChem CID153407116
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name(2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile
SMILESCC1=C[C@@H](C#N)N2C[C@@H]1NC2=O
InChIInChI=1S/C8H9N3O/c1-5-2-6(3-9)11-4-7(5)10-8(11)12/h2,6-7H,4H2,1H3,(H,10,12)/t6-,7-/m0/s1
InChIKeyMCIDFJSDXMPSOI-BQBZGAKWSA-N
XLogP0.23
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile?
The IUPAC name of (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile (CID 153407116) is (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile.
What is the SMILES notation for (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile?
The canonical SMILES for (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile is CC1=C[C@@H](C#N)N2C[C@@H]1NC2=O.
What is the InChIKey of (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile?
The InChIKey is MCIDFJSDXMPSOI-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H9N3O/c1-5-2-6(3-9)11-4-7(5)10-8(11)12/h2,6-7H,4H2,1H3,(H,10,12)/t6-,7-/m0/s1.
What are the key properties of (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile?
(2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonitrile is sourced from PubChem (CID 153407116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).