(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C8H12N2O2 — CID 118989946

IUPAC(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCO/C=C1\C[C@H]2CNC(=O)N2C1
InChIInChI=1S/C8H12N2O2/c1-12-5-6-2-7-3-9-8(11)10(7)4-6/h5,7H,2-4H2,1H3,(H,9,11)/b6-5+/t7-/m0/s1
InChIKeyXUGYLLXLKVLJGZ-XPPMVYLVSA-N
MW168.20 g/mol
LogP0.31
Rot. Bonds1

About (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 118989946) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID118989946
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCO/C=C1\C[C@H]2CNC(=O)N2C1
InChIInChI=1S/C8H12N2O2/c1-12-5-6-2-7-3-9-8(11)10(7)4-6/h5,7H,2-4H2,1H3,(H,9,11)/b6-5+/t7-/m0/s1
InChIKeyXUGYLLXLKVLJGZ-XPPMVYLVSA-N
XLogP0.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 54764241
(6aS,8E)-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 54764240
3-(methoxymethylidene)bicyclo[3.2.1]octane
CID 154370383
(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
CID 71124222
3-(methoxymethylidene)-8-thiabicyclo[3.2.1]octane
CID 171951611
(7aR)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 119094860
3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbaldehyde
CID 79095263
methyl 3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)butanoate
CID 79091180
7-(2-oxocyclopentyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091658
(3E)-3-(methoxymethylidene)pyrrolidin-2-one
CID 55299377
methoxymethylidenecyclopentane
CID 12584841
2,4,7,8,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-3,6-dione
CID 164590118

Frequently Asked Questions

What is the IUPAC name of (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 118989946) is (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is CO/C=C1\C[C@H]2CNC(=O)N2C1.
What is the InChIKey of (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is XUGYLLXLKVLJGZ-XPPMVYLVSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-5-6-2-7-3-9-8(11)10(7)4-6/h5,7H,2-4H2,1H3,(H,9,11)/b6-5+/t7-/m0/s1.
What are the key properties of (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 168.20 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7aS)-6-(methoxymethylidene)-2,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 118989946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).