(7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one

C7H13N2O+ — CID 6966193

IUPAC(7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one
SMILESC[C@]12CCC(=O)N1CC[NH2+]2
InChIInChI=1S/C7H12N2O/c1-7-3-2-6(10)9(7)5-4-8-7/h8H,2-5H2,1H3/p+1/t7-/m1/s1
InChIKeyMMWGHXITWAALJO-SSDOTTSWSA-O
MW141.19 g/mol
LogP-1.10
Rot. Bonds

About (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one

(7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one (PubChem CID 6966193) has the molecular formula C7H13N2O+ and a molecular weight of 141.19 g/mol. Its IUPAC name is (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one.

Molecular Properties

Compound Name(7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one
PubChem CID6966193
Molecular FormulaC7H13N2O+
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name(7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one
SMILESC[C@]12CCC(=O)N1CC[NH2+]2
InChIInChI=1S/C7H12N2O/c1-7-3-2-6(10)9(7)5-4-8-7/h8H,2-5H2,1H3/p+1/t7-/m1/s1
InChIKeyMMWGHXITWAALJO-SSDOTTSWSA-O
XLogP-1.10
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one
CID 3159946
(8aS)-8a-methyl-1,2,3,4,7,8-hexahydropyrrolo[1,2-a]pyrimidin-6-one
CID 7247996
7a-methyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 163870377
(8S)-8-methoxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 134715011
1,5-dihydroxy-5-methylpiperidin-2-one
CID 13423496
7a-methyl-1-phenyl-6,7-dihydro-3H-pyrrolo[1,2-a]imidazole-2,5-dione
CID 11264716
1-(1-iodocyclohexyl)pyrrolidin-2-one
CID 69102519
1-(2,2-dichloroacetyl)-7a-methyl-2,3,6,7-tetrahydropyrrolo[1,2-a]imidazol-5-one
CID 12923517
(8S,8aS)-8a-hydroxy-8-methyl-1,2,5,6,7,8-hexahydroindolizin-3-one
CID 101002230
1,3,3-trimethylpiperidine-2,6-dione
CID 13462179
(6R,8S)-7,7-difluoro-8-hydroxy-6-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 42645657
1-(3-hydroxybutan-2-yl)-5,5-dimethylazepan-2-one
CID 79005189

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one?
The IUPAC name of (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one (CID 6966193) is (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one.
What is the SMILES notation for (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one?
The canonical SMILES for (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one is C[C@]12CCC(=O)N1CC[NH2+]2.
What is the InChIKey of (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one?
The InChIKey is MMWGHXITWAALJO-SSDOTTSWSA-O. The full InChI is InChI=1S/C7H12N2O/c1-7-3-2-6(10)9(7)5-4-8-7/h8H,2-5H2,1H3/p+1/t7-/m1/s1.
What are the key properties of (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one?
(7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one has a molecular weight of 141.19 g/mol, XLogP of -1.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-1-ium-5-one is sourced from PubChem (CID 6966193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).