3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate

C9H16N2O2 — CID 129314003

IUPAC3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate
SMILESC1CN=C2CCC[NH+]2C1.CC(=O)[O-]
InChIInChI=1S/C7H12N2.C2H4O2/c1-3-7-8-4-2-6-9(7)5-1;1-2(3)4/h1-6H2;1H3,(H,3,4)
InChIKeyOMAXTNHYQWXDRY-UHFFFAOYSA-N
MW184.24 g/mol
LogP-1.78
Rot. Bonds

About 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate

3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate (PubChem CID 129314003) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate
PubChem CID129314003
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate
SMILESC1CN=C2CCC[NH+]2C1.CC(=O)[O-]
InChIInChI=1S/C7H12N2.C2H4O2/c1-3-7-8-4-2-6-9(7)5-1;1-2(3)4/h1-6H2;1H3,(H,3,4)
InChIKeyOMAXTNHYQWXDRY-UHFFFAOYSA-N
XLogP-1.78
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate?
The IUPAC name of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate (CID 129314003) is 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate.
What is the SMILES notation for 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate?
The canonical SMILES for 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate is C1CN=C2CCC[NH+]2C1.CC(=O)[O-].
What is the InChIKey of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate?
The InChIKey is OMAXTNHYQWXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H4O2/c1-3-7-8-4-2-6-9(7)5-1;1-2(3)4/h1-6H2;1H3,(H,3,4).
What are the key properties of 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate?
3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate has a molecular weight of 184.24 g/mol, XLogP of -1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-5-ium acetate is sourced from PubChem (CID 129314003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).