4-cyano-2-iodobenzoic acid

C8H4INO2 — CID 53404296

IUPAC4-cyano-2-iodobenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(I)c1
InChIInChI=1S/C8H4INO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
InChIKeyOWTQANSUZFJZRT-UHFFFAOYSA-N
MW273.03 g/mol
LogP1.86
Rot. Bonds1

About 4-cyano-2-iodobenzoic acid

4-cyano-2-iodobenzoic acid (PubChem CID 53404296) has the molecular formula C8H4INO2 and a molecular weight of 273.03 g/mol. Its IUPAC name is 4-cyano-2-iodobenzoic acid.

Molecular Properties

Compound Name4-cyano-2-iodobenzoic acid
PubChem CID53404296
Molecular FormulaC8H4INO2
Molecular Weight273.03 g/mol
Exact Mass272.93
IUPAC Name4-cyano-2-iodobenzoic acid
SMILESN#Cc1ccc(C(=O)O)c(I)c1
InChIInChI=1S/C8H4INO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
InChIKeyOWTQANSUZFJZRT-UHFFFAOYSA-N
XLogP1.86
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.03
LogP ≤ 51.86
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

4-cyano-2-(methylamino)benzoic acid
CID 130869011
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
5-cyano-2-formylbenzoic acid
CID 130827836
2-iodo-4-methylbenzoic acid
CID 4285392
2-benzyl-4-cyanobenzoic acid
CID 174901018
5-cyano-2-cyclobutylbenzoic acid
CID 118469335
4-(4-cyanophenyl)sulfanylphthalic acid
CID 91878236
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
lithium;4-cyano-2-methylbenzoic acid;methyl 4-cyano-2-methylbenzoate;hydroxide;hydrate
CID 158915080
tert-butyl-(4-cyano-2-iodophenyl)carbamic acid
CID 67437854
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-iodobenzoic acid?
The IUPAC name of 4-cyano-2-iodobenzoic acid (CID 53404296) is 4-cyano-2-iodobenzoic acid.
What is the SMILES notation for 4-cyano-2-iodobenzoic acid?
The canonical SMILES for 4-cyano-2-iodobenzoic acid is N#Cc1ccc(C(=O)O)c(I)c1.
What is the InChIKey of 4-cyano-2-iodobenzoic acid?
The InChIKey is OWTQANSUZFJZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4INO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12).
What are the key properties of 4-cyano-2-iodobenzoic acid?
4-cyano-2-iodobenzoic acid has a molecular weight of 273.03 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-iodobenzoic acid is sourced from PubChem (CID 53404296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).