ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate

C12H15N2O2+ — CID 15105600

IUPACethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
SMILESCCOC(=O)C[n+]1ccn2cccc2c1C
InChIInChI=1S/C12H15N2O2/c1-3-16-12(15)9-14-8-7-13-6-4-5-11(13)10(14)2/h4-8H,3,9H2,1-2H3/q+1
InChIKeyNICJSCKSWYOJIP-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.10
Rot. Bonds3

About ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate

ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate (PubChem CID 15105600) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
PubChem CID15105600
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Nameethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate
SMILESCCOC(=O)C[n+]1ccn2cccc2c1C
InChIInChI=1S/C12H15N2O2/c1-3-16-12(15)9-14-8-7-13-6-4-5-11(13)10(14)2/h4-8H,3,9H2,1-2H3/q+1
InChIKeyNICJSCKSWYOJIP-UHFFFAOYSA-N
XLogP1.10
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate?
The IUPAC name of ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate (CID 15105600) is ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate?
The canonical SMILES for ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate is CCOC(=O)C[n+]1ccn2cccc2c1C.
What is the InChIKey of ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate?
The InChIKey is NICJSCKSWYOJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O2/c1-3-16-12(15)9-14-8-7-13-6-4-5-11(13)10(14)2/h4-8H,3,9H2,1-2H3/q+1.
What are the key properties of ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate?
ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate has a molecular weight of 219.26 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)acetate is sourced from PubChem (CID 15105600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).