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

C8H3BrINO2 — CID 121227817

IUPAC5-bromo-2-cyano-3-iodobenzoic acid
SMILESN#Cc1c(I)cc(Br)cc1C(=O)O
InChIInChI=1S/C8H3BrINO2/c9-4-1-5(8(12)13)6(3-11)7(10)2-4/h1-2H,(H,12,13)
InChIKeyREHWGJGWRLOYGI-UHFFFAOYSA-N
MW351.93 g/mol
LogP2.62
Rot. Bonds1

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

5-bromo-2-cyano-3-iodobenzoic acid (PubChem CID 121227817) has the molecular formula C8H3BrINO2 and a molecular weight of 351.93 g/mol. Its IUPAC name is 5-bromo-2-cyano-3-iodobenzoic acid.

Molecular Properties

Compound Name5-bromo-2-cyano-3-iodobenzoic acid
PubChem CID121227817
Molecular FormulaC8H3BrINO2
Molecular Weight351.93 g/mol
Exact Mass350.84
IUPAC Name5-bromo-2-cyano-3-iodobenzoic acid
SMILESN#Cc1c(I)cc(Br)cc1C(=O)O
InChIInChI=1S/C8H3BrINO2/c9-4-1-5(8(12)13)6(3-11)7(10)2-4/h1-2H,(H,12,13)
InChIKeyREHWGJGWRLOYGI-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-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
CID 118993148
3-bromo-2-cyano-5-hydroxybenzoic acid
CID 121227769
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
3-bromo-2-cyano-5-formylbenzoic acid
CID 121227727
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264
2-bromo-3-cyano-5-iodobenzoic acid
CID 119004793
6-bromo-2-cyano-3-iodobenzoic acid
CID 131090847
5-bromo-2-iodo-3-methylbenzoic acid
CID 51000141
4-cyano-2-iodobenzoic acid
CID 53404296
3,4-dibromo-2-cyanobenzoic acid
CID 119012767

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyano-3-iodobenzoic acid?
The IUPAC name of 5-bromo-2-cyano-3-iodobenzoic acid (CID 121227817) is 5-bromo-2-cyano-3-iodobenzoic acid.
What is the SMILES notation for 5-bromo-2-cyano-3-iodobenzoic acid?
The canonical SMILES for 5-bromo-2-cyano-3-iodobenzoic acid is N#Cc1c(I)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-cyano-3-iodobenzoic acid?
The InChIKey is REHWGJGWRLOYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrINO2/c9-4-1-5(8(12)13)6(3-11)7(10)2-4/h1-2H,(H,12,13).
What are the key properties of 5-bromo-2-cyano-3-iodobenzoic acid?
5-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 5-bromo-2-cyano-3-iodobenzoic acid is sourced from PubChem (CID 121227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).