(1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

C7H12N2O — CID 176916786

IUPAC(1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESC[C@@H]1NC(=O)N2CCC[C@@H]12
InChIInChI=1S/C7H12N2O/c1-5-6-3-2-4-9(6)7(10)8-5/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6-/m0/s1
InChIKeyUWOBUEYJXYWPPX-WDSKDSINSA-N
MW140.19 g/mol
LogP0.56
Rot. Bonds

About (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

(1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 176916786) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID176916786
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESC[C@@H]1NC(=O)N2CCC[C@@H]12
InChIInChI=1S/C7H12N2O/c1-5-6-3-2-4-9(6)7(10)8-5/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6-/m0/s1
InChIKeyUWOBUEYJXYWPPX-WDSKDSINSA-N
XLogP0.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (CID 176916786) is (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is C[C@@H]1NC(=O)N2CCC[C@@H]12.
What is the InChIKey of (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is UWOBUEYJXYWPPX-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5-6-3-2-4-9(6)7(10)8-5/h5-6H,2-4H2,1H3,(H,8,10)/t5-,6-/m0/s1.
What are the key properties of (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
(1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 140.19 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-methyl-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 176916786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).