2-bromo-3-cyano-5-iodobenzoic acid

C8H3BrINO2 — CID 119004793

IUPAC2-bromo-3-cyano-5-iodobenzoic acid
SMILESN#Cc1cc(I)cc(C(=O)O)c1Br
InChIInChI=1S/C8H3BrINO2/c9-7-4(3-11)1-5(10)2-6(7)8(12)13/h1-2H,(H,12,13)
InChIKeyZHEILWHNPIZFSU-UHFFFAOYSA-N
MW351.93 g/mol
LogP2.62
Rot. Bonds1

About 2-bromo-3-cyano-5-iodobenzoic acid

2-bromo-3-cyano-5-iodobenzoic acid (PubChem CID 119004793) has the molecular formula C8H3BrINO2 and a molecular weight of 351.93 g/mol. Its IUPAC name is 2-bromo-3-cyano-5-iodobenzoic acid.

Molecular Properties

Compound Name2-bromo-3-cyano-5-iodobenzoic acid
PubChem CID119004793
Molecular FormulaC8H3BrINO2
Molecular Weight351.93 g/mol
Exact Mass350.84
IUPAC Name2-bromo-3-cyano-5-iodobenzoic acid
SMILESN#Cc1cc(I)cc(C(=O)O)c1Br
InChIInChI=1S/C8H3BrINO2/c9-7-4(3-11)1-5(10)2-6(7)8(12)13/h1-2H,(H,12,13)
InChIKeyZHEILWHNPIZFSU-UHFFFAOYSA-N
XLogP2.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.93
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-bromo-5-iodobenzonitrile
CID 171004910
3-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
2-bromo-3-cyano-5-ethylbenzoic acid
CID 118997940
2-bromo-3-fluoro-5-iodobenzonitrile
CID 171033099
2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
CID 107732348
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
5-bromo-2-cyano-3-iodobenzoic acid
CID 121227817
2-cyano-5-(4-iodophenyl)sulfanylbenzoic acid
CID 91877792
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-bromo-5-cyano-4-ethylbenzoic acid
CID 119006818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyano-5-iodobenzoic acid?
The IUPAC name of 2-bromo-3-cyano-5-iodobenzoic acid (CID 119004793) is 2-bromo-3-cyano-5-iodobenzoic acid.
What is the SMILES notation for 2-bromo-3-cyano-5-iodobenzoic acid?
The canonical SMILES for 2-bromo-3-cyano-5-iodobenzoic acid is N#Cc1cc(I)cc(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-cyano-5-iodobenzoic acid?
The InChIKey is ZHEILWHNPIZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrINO2/c9-7-4(3-11)1-5(10)2-6(7)8(12)13/h1-2H,(H,12,13).
What are the key properties of 2-bromo-3-cyano-5-iodobenzoic acid?
2-bromo-3-cyano-5-iodobenzoic acid has a molecular weight of 351.93 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyano-5-iodobenzoic acid is sourced from PubChem (CID 119004793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).