2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid

C10H6BrIN2O2 — CID 114888525

IUPAC2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1-n1cc(I)cn1
InChIInChI=1S/C10H6BrIN2O2/c11-7-2-1-3-8(9(7)10(15)16)14-5-6(12)4-13-14/h1-5H,(H,15,16)
InChIKeyNNIJBDSYXRXESL-UHFFFAOYSA-N
MW392.98 g/mol
LogP2.94
Rot. Bonds2

About 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid

2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid (PubChem CID 114888525) has the molecular formula C10H6BrIN2O2 and a molecular weight of 392.98 g/mol. Its IUPAC name is 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid
PubChem CID114888525
Molecular FormulaC10H6BrIN2O2
Molecular Weight392.98 g/mol
Exact Mass391.87
IUPAC Name2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid
SMILESO=C(O)c1c(Br)cccc1-n1cc(I)cn1
InChIInChI=1S/C10H6BrIN2O2/c11-7-2-1-3-8(9(7)10(15)16)14-5-6(12)4-13-14/h1-5H,(H,15,16)
InChIKeyNNIJBDSYXRXESL-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid?
The IUPAC name of 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid (CID 114888525) is 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid is O=C(O)c1c(Br)cccc1-n1cc(I)cn1.
What is the InChIKey of 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid?
The InChIKey is NNIJBDSYXRXESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrIN2O2/c11-7-2-1-3-8(9(7)10(15)16)14-5-6(12)4-13-14/h1-5H,(H,15,16).
What are the key properties of 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid?
2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid has a molecular weight of 392.98 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-iodopyrazol-1-yl)benzoic acid is sourced from PubChem (CID 114888525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).