3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate

C9H10BrNO3 — CID 156693438

IUPAC3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate
SMILESCC(C)Oc1cc(Br)c[n+](C(=O)[O-])c1
InChIInChI=1S/C9H10BrNO3/c1-6(2)14-8-3-7(10)4-11(5-8)9(12)13/h3-6H,1-2H3
InChIKeyPIFWYBXMALSXLI-UHFFFAOYSA-N
MW260.09 g/mol
LogP0.72
Rot. Bonds2

About 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate

3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate (PubChem CID 156693438) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Name3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate
PubChem CID156693438
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate
SMILESCC(C)Oc1cc(Br)c[n+](C(=O)[O-])c1
InChIInChI=1S/C9H10BrNO3/c1-6(2)14-8-3-7(10)4-11(5-8)9(12)13/h3-6H,1-2H3
InChIKeyPIFWYBXMALSXLI-UHFFFAOYSA-N
XLogP0.72
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-hydroxy-5-propan-2-yloxypyridin-1-ium
CID 165373918
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
tris(4-propan-2-yloxypyridine-2,6-dicarboxylate);bis(terbium(3+))
CID 173019668
dipotassium;2-bromopropane;3,5-dibromophenol;1,3-dibromo-5-propan-2-yloxybenzene;hydride;oxido formate
CID 158707537
2-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]propanoic acid
CID 119209283
N-(3-bromo-5-propan-2-yloxyphenyl)-2-(methylamino)acetamide
CID 119819617
N-(3,5-dibromo-4-hydroxyphenyl)-4-propan-2-yloxybenzamide
CID 5119029
(3-bromo-5-chlorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 107944446
2-[(3-bromo-5-propan-2-yloxybenzoyl)amino]butanoic acid
CID 119223842
1-bromo-3-ethenyl-5-propan-2-yloxybenzene
CID 156599987
2-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetate
CID 7139453
4-bromo-N-(3-propan-2-yloxyphenyl)benzamide
CID 54791087

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate?
The IUPAC name of 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate (CID 156693438) is 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate.
What is the SMILES notation for 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate?
The canonical SMILES for 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate is CC(C)Oc1cc(Br)c[n+](C(=O)[O-])c1.
What is the InChIKey of 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate?
The InChIKey is PIFWYBXMALSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-6(2)14-8-3-7(10)4-11(5-8)9(12)13/h3-6H,1-2H3.
What are the key properties of 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate?
3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate has a molecular weight of 260.09 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-yloxypyridin-1-ium-1-carboxylate is sourced from PubChem (CID 156693438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).