(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

C8H10N2O2 — CID 131027019

IUPAC(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
SMILESC=C1C[C@@H]2NC(=O)[C@@H](C1)NC2=O
InChIInChI=1S/C8H10N2O2/c1-4-2-5-7(11)10-6(3-4)8(12)9-5/h5-6H,1-3H2,(H,9,12)(H,10,11)/t5-,6+
InChIKeyCQLGJWWDQUDQNK-OLQVQODUSA-N
MW166.18 g/mol
LogP-0.68
Rot. Bonds

About (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione

(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione (PubChem CID 131027019) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione.

Molecular Properties

Compound Name(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
PubChem CID131027019
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
SMILESC=C1C[C@@H]2NC(=O)[C@@H](C1)NC2=O
InChIInChI=1S/C8H10N2O2/c1-4-2-5-7(11)10-6(3-4)8(12)9-5/h5-6H,1-3H2,(H,9,12)(H,10,11)/t5-,6+
InChIKeyCQLGJWWDQUDQNK-OLQVQODUSA-N
XLogP-0.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylidene-8-azabicyclo[3.2.1]octane
CID 58902776
(1S,7R)-9-methylidenebicyclo[5.3.1]undecan-11-one
CID 10678899
5-methylidene-1,2,3a,4,6,6a,7,8,9,10-decahydrobenzo[e]azulen-3-one
CID 10954975
3-methylidene-9-azabicyclo[3.3.1]nonane
CID 139026286
(5S)-5-propa-1,2-dienylpyrrolidin-2-one
CID 45092447
(3aR,6aS)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 13462494
(6E)-6-(fluoromethylidene)-2-azabicyclo[2.2.1]heptan-3-one
CID 59730634
(3aS,6aR)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[b]pyrrole
CID 141370251
2,6-diazabicyclo[3.2.1]octan-7-one
CID 59202076
(4aS,7aS)-6-methylidene-1,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10898880
1-(2-acetyl-4-methylidenecyclopentyl)ethanone
CID 13218158
(5S)-8-methyl-3-methylidene-8-azabicyclo[3.2.1]octane
CID 89337063

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The IUPAC name of (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione (CID 131027019) is (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione.
What is the SMILES notation for (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The canonical SMILES for (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione is C=C1C[C@@H]2NC(=O)[C@@H](C1)NC2=O.
What is the InChIKey of (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
The InChIKey is CQLGJWWDQUDQNK-OLQVQODUSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-4-2-5-7(11)10-6(3-4)8(12)9-5/h5-6H,1-3H2,(H,9,12)(H,10,11)/t5-,6+.
What are the key properties of (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione?
(1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione has a molecular weight of 166.18 g/mol, XLogP of -0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-methylidene-6,8-diazabicyclo[3.2.2]nonane-7,9-dione is sourced from PubChem (CID 131027019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).