(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione

C9H12N2O2 — CID 59686819

IUPAC(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
SMILESCN1C(=O)[C@@H]2C/C=C\C[C@H]1C(=O)N2
InChIInChI=1S/C9H12N2O2/c1-11-7-5-3-2-4-6(9(11)13)10-8(7)12/h2-3,6-7H,4-5H2,1H3,(H,10,12)/b3-2-/t6-,7-/m0/s1
InChIKeyCDIYYABMYRPIPX-QNNCNFPFSA-N
MW180.21 g/mol
LogP-0.34
Rot. Bonds

About (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione

(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione (PubChem CID 59686819) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione.

Molecular Properties

Compound Name(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
PubChem CID59686819
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
SMILESCN1C(=O)[C@@H]2C/C=C\C[C@H]1C(=O)N2
InChIInChI=1S/C9H12N2O2/c1-11-7-5-3-2-4-6(9(11)13)10-8(7)12/h2-3,6-7H,4-5H2,1H3,(H,10,12)/b3-2-/t6-,7-/m0/s1
InChIKeyCDIYYABMYRPIPX-QNNCNFPFSA-N
XLogP-0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione with MolForge

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Related Compounds

(1R,3Z,6R)-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
CID 12152578
3,9-Diazabicyclo[3.3.1]non-6-en-2-one
CID 69409088
N-cyclohex-3-en-1-yl-1-propan-2-ylpiperidine-2-carboxamide
CID 72001115
(3S)-4-(cyclopent-3-ene-1-carbonyl)-3-methylpiperazin-2-one
CID 96740616
7,9-Diazabicyclo[4.2.2]dec-3-ene-8,10-dione
CID 5255402
2-[(6Z)-9-acetamido-1-methyl-3,10-dioxo-2,5,8,9-tetrahydro-1,4-diazecin-4-yl]-N-methylacetamide
CID 134836525
(3Z)-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione
CID 6313653
(9Z)-1,2,3,4,7,8,11,11a-octahydropyrazino[1,2-a]azocin-6-one
CID 21882401
3-(Prop-2-en-1-yl)piperazine-2,5-dione
CID 57358332
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 58348997
2-acetamido-N-methylpent-4-enamide
CID 58637759
(5S)-1-methyl-5-prop-2-enylpiperazin-2-one
CID 58667017

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione?
The IUPAC name of (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione (CID 59686819) is (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione.
What is the SMILES notation for (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione?
The canonical SMILES for (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione is CN1C(=O)[C@@H]2C/C=C\C[C@H]1C(=O)N2.
What is the InChIKey of (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione?
The InChIKey is CDIYYABMYRPIPX-QNNCNFPFSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-11-7-5-3-2-4-6(9(11)13)10-8(7)12/h2-3,6-7H,4-5H2,1H3,(H,10,12)/b3-2-/t6-,7-/m0/s1.
What are the key properties of (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione?
(1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione has a molecular weight of 180.21 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,6S)-7-methyl-7,9-diazabicyclo[4.2.2]dec-3-ene-8,10-dione is sourced from PubChem (CID 59686819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).