4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid

C12H6BrN3O3 — CID 62683663

IUPAC4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
SMILESN#Cc1nccnc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H6BrN3O3/c13-7-1-2-8(12(17)18)10(5-7)19-11-9(6-14)15-3-4-16-11/h1-5H,(H,17,18)
InChIKeyIMXLAMSONYUWQB-UHFFFAOYSA-N
MW320.10 g/mol
LogP2.60
Rot. Bonds3

About 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid

4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid (PubChem CID 62683663) has the molecular formula C12H6BrN3O3 and a molecular weight of 320.10 g/mol. Its IUPAC name is 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
PubChem CID62683663
Molecular FormulaC12H6BrN3O3
Molecular Weight320.10 g/mol
Exact Mass318.96
IUPAC Name4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid
SMILESN#Cc1nccnc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H6BrN3O3/c13-7-1-2-8(12(17)18)10(5-7)19-11-9(6-14)15-3-4-16-11/h1-5H,(H,17,18)
InChIKeyIMXLAMSONYUWQB-UHFFFAOYSA-N
XLogP2.60
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyanopyrazin-2-yl)oxy-4-fluorobenzoic acid
CID 107016607
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-bromo-2-(2-cyano-5-methylphenoxy)benzoic acid
CID 62308543
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
2-chloro-5-(3-cyanopyrazin-2-yl)oxybenzoic acid
CID 106502963
2-(5-bromo-2-chlorophenoxy)-3-chloropyridine-4-carboxylic acid
CID 107063534
5-(3-cyanopyrazin-2-yl)oxy-2-nitrobenzoic acid
CID 107077810
4-bromo-2-(5-iodopyrimidin-2-yl)oxybenzoic acid
CID 116649333
3-[(2-acetyl-5-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 102948082
4-bromo-2-(1-ethylimidazol-2-yl)oxybenzoic acid
CID 62138804
3-(2-hydroxyphenoxy)pyrazine-2-carbonitrile
CID 62685184

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid?
The IUPAC name of 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid (CID 62683663) is 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid is N#Cc1nccnc1Oc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid?
The InChIKey is IMXLAMSONYUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrN3O3/c13-7-1-2-8(12(17)18)10(5-7)19-11-9(6-14)15-3-4-16-11/h1-5H,(H,17,18).
What are the key properties of 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid?
4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid has a molecular weight of 320.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-cyanopyrazin-2-yl)oxybenzoic acid is sourced from PubChem (CID 62683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).