2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid

C9H14N2O2+2 — CID 58747255

IUPAC2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid
SMILESCC(C)[n+]1cc[n+](CC(=O)O)cc1
InChIInChI=1S/C9H13N2O2/c1-8(2)11-5-3-10(4-6-11)7-9(12)13/h3-6,8H,7H2,1-2H3/q+1/p+1
InChIKeyHEOROVHSQPBWQS-UHFFFAOYSA-O
MW182.22 g/mol
LogP-0.07
Rot. Bonds3

About 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid

2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid (PubChem CID 58747255) has the molecular formula C9H14N2O2+2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid
PubChem CID58747255
Molecular FormulaC9H14N2O2+2
Molecular Weight182.22 g/mol
Exact Mass182.10
IUPAC Name2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid
SMILESCC(C)[n+]1cc[n+](CC(=O)O)cc1
InChIInChI=1S/C9H13N2O2/c1-8(2)11-5-3-10(4-6-11)7-9(12)13/h3-6,8H,7H2,1-2H3/q+1/p+1
InChIKeyHEOROVHSQPBWQS-UHFFFAOYSA-O
XLogP-0.07
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid?
The IUPAC name of 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid (CID 58747255) is 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid.
What is the SMILES notation for 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid?
The canonical SMILES for 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid is CC(C)[n+]1cc[n+](CC(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid?
The InChIKey is HEOROVHSQPBWQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N2O2/c1-8(2)11-5-3-10(4-6-11)7-9(12)13/h3-6,8H,7H2,1-2H3/q+1/p+1.
What are the key properties of 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid?
2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid has a molecular weight of 182.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpyrazine-1,4-diium-1-yl)acetic acid is sourced from PubChem (CID 58747255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).