6-bromo-2-cyano-3-iodobenzoic acid

C8H3BrINO2 — CID 131090847

IUPAC6-bromo-2-cyano-3-iodobenzoic acid
SMILESN#Cc1c(I)ccc(Br)c1C(=O)O
InChIInChI=1S/C8H3BrINO2/c9-5-1-2-6(10)4(3-11)7(5)8(12)13/h1-2H,(H,12,13)
InChIKeyJTQLMYPTMXZNNU-UHFFFAOYSA-N
MW351.93 g/mol
LogP2.62
Rot. Bonds1

About 6-bromo-2-cyano-3-iodobenzoic acid

6-bromo-2-cyano-3-iodobenzoic acid (PubChem CID 131090847) has the molecular formula C8H3BrINO2 and a molecular weight of 351.93 g/mol. Its IUPAC name is 6-bromo-2-cyano-3-iodobenzoic acid.

Molecular Properties

Compound Name6-bromo-2-cyano-3-iodobenzoic acid
PubChem CID131090847
Molecular FormulaC8H3BrINO2
Molecular Weight351.93 g/mol
Exact Mass350.84
IUPAC Name6-bromo-2-cyano-3-iodobenzoic acid
SMILESN#Cc1c(I)ccc(Br)c1C(=O)O
InChIInChI=1S/C8H3BrINO2/c9-5-1-2-6(10)4(3-11)7(5)8(12)13/h1-2H,(H,12,13)
InChIKeyJTQLMYPTMXZNNU-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

2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
2-amino-6-bromo-3-iodobenzoic acid
CID 177369050
2-amino-3-bromo-6-iodobenzonitrile
CID 82014648
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
2,3,6-tribromobenzoic acid
CID 10948351
2-(2-chloroacetyl)-3-hydroxy-6-iodobenzonitrile
CID 171019496
3-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
5-bromo-2-cyano-3-iodobenzoic acid
CID 121227817
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyano-3-iodobenzoic acid?
The IUPAC name of 6-bromo-2-cyano-3-iodobenzoic acid (CID 131090847) is 6-bromo-2-cyano-3-iodobenzoic acid.
What is the SMILES notation for 6-bromo-2-cyano-3-iodobenzoic acid?
The canonical SMILES for 6-bromo-2-cyano-3-iodobenzoic acid is N#Cc1c(I)ccc(Br)c1C(=O)O.
What is the InChIKey of 6-bromo-2-cyano-3-iodobenzoic acid?
The InChIKey is JTQLMYPTMXZNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrINO2/c9-5-1-2-6(10)4(3-11)7(5)8(12)13/h1-2H,(H,12,13).
What are the key properties of 6-bromo-2-cyano-3-iodobenzoic acid?
6-bromo-2-cyano-3-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 6-bromo-2-cyano-3-iodobenzoic acid is sourced from PubChem (CID 131090847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).