methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium

C10H18N2O3 — CID 19871526

IUPACmethyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium
SMILESCOC(=O)[O-].C[N+]12CCCN=C1CCC2
InChIInChI=1S/C8H15N2.C2H4O3/c1-10-6-2-4-8(10)9-5-3-7-10;1-5-2(3)4/h2-7H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOHJONXZLBQKRPB-UHFFFAOYSA-M
MW214.26 g/mol
LogP0.01
Rot. Bonds

About methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium

methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium (PubChem CID 19871526) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium.

Molecular Properties

Compound Namemethyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium
PubChem CID19871526
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Namemethyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium
SMILESCOC(=O)[O-].C[N+]12CCCN=C1CCC2
InChIInChI=1S/C8H15N2.C2H4O3/c1-10-6-2-4-8(10)9-5-3-7-10;1-5-2(3)4/h2-7H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOHJONXZLBQKRPB-UHFFFAOYSA-M
XLogP0.01
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
The IUPAC name of methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium (CID 19871526) is methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium.
What is the SMILES notation for methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
The canonical SMILES for methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium is COC(=O)[O-].C[N+]12CCCN=C1CCC2.
What is the InChIKey of methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
The InChIKey is OHJONXZLBQKRPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H4O3/c1-10-6-2-4-8(10)9-5-3-7-10;1-5-2(3)4/h2-7H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium?
methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium has a molecular weight of 214.26 g/mol, XLogP of 0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbonate;5-methyl-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium is sourced from PubChem (CID 19871526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).