5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid

C14H13BrN2O3 — CID 115402897

IUPAC5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid
SMILESCC(C)c1cc(Br)ccc1Oc1cnc(C(=O)O)cn1
InChIInChI=1S/C14H13BrN2O3/c1-8(2)10-5-9(15)3-4-12(10)20-13-7-16-11(6-17-13)14(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyLKPZRCFFPVXHFB-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.85
Rot. Bonds4

About 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid

5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid (PubChem CID 115402897) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid
PubChem CID115402897
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid
SMILESCC(C)c1cc(Br)ccc1Oc1cnc(C(=O)O)cn1
InChIInChI=1S/C14H13BrN2O3/c1-8(2)10-5-9(15)3-4-12(10)20-13-7-16-11(6-17-13)14(18)19/h3-8H,1-2H3,(H,18,19)
InChIKeyLKPZRCFFPVXHFB-UHFFFAOYSA-N
XLogP3.85
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-3-carboxylic acid
CID 115401714
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
5-(5-bromo-2-chlorobenzoyl)oxypyrazine-2-carboxylic acid
CID 173277634
2-(4-bromo-2-propan-2-ylphenoxy)-4-nitropyridine
CID 115402257
2-bromo-6-(4-bromo-2-propan-2-ylphenoxy)pyridine
CID 113302880
3-(4-bromo-2-propan-2-ylphenoxy)-2,5-dimethylpyrazine
CID 113302971
6-(4-bromo-2-propan-2-ylphenoxy)pyrazin-2-amine
CID 113303072
3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 82786342
4-(4-bromo-2-propan-2-ylphenoxy)pyrimidin-2-amine
CID 113303074
1-[2-(4-bromo-2-propan-2-ylphenoxy)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114928961
5-(2-bromo-5-nitrophenoxy)pyrazine-2-carboxylic acid
CID 103012898
(4-bromo-2-propan-2-ylphenoxy)-trimethylsilane
CID 167738069

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid (CID 115402897) is 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid is CC(C)c1cc(Br)ccc1Oc1cnc(C(=O)O)cn1.
What is the InChIKey of 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid?
The InChIKey is LKPZRCFFPVXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8(2)10-5-9(15)3-4-12(10)20-13-7-16-11(6-17-13)14(18)19/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid?
5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-propan-2-ylphenoxy)pyrazine-2-carboxylic acid is sourced from PubChem (CID 115402897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).