1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide

C9H13BrN2O — CID 15721978

IUPAC1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide
SMILESCC(=O)C[n+]1cc(C)ncc1C.[Br-]
InChIInChI=1S/C9H13N2O.BrH/c1-7-5-11(6-9(3)12)8(2)4-10-7;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
InChIKeySRTWSMVZHBXVCQ-UHFFFAOYSA-M
MW245.12 g/mol
LogP-2.42
Rot. Bonds2

About 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide

1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide (PubChem CID 15721978) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide
PubChem CID15721978
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide
SMILESCC(=O)C[n+]1cc(C)ncc1C.[Br-]
InChIInChI=1S/C9H13N2O.BrH/c1-7-5-11(6-9(3)12)8(2)4-10-7;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
InChIKeySRTWSMVZHBXVCQ-UHFFFAOYSA-M
XLogP-2.42
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide?
The IUPAC name of 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide (CID 15721978) is 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide.
What is the SMILES notation for 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide?
The canonical SMILES for 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide is CC(=O)C[n+]1cc(C)ncc1C.[Br-].
What is the InChIKey of 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide?
The InChIKey is SRTWSMVZHBXVCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N2O.BrH/c1-7-5-11(6-9(3)12)8(2)4-10-7;/h4-5H,6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide?
1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide has a molecular weight of 245.12 g/mol, XLogP of -2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazin-1-ium-1-yl)propan-2-one bromide is sourced from PubChem (CID 15721978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).