3-amino-4-(iodomethyl)benzoic acid

C8H8INO2 — CID 91883414

IUPAC3-amino-4-(iodomethyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1CI
InChIInChI=1S/C8H8INO2/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-3H,4,10H2,(H,11,12)
InChIKeyLYGDEXBABVITBF-UHFFFAOYSA-N
MW277.06 g/mol
LogP1.90
Rot. Bonds2

About 3-amino-4-(iodomethyl)benzoic acid

3-amino-4-(iodomethyl)benzoic acid (PubChem CID 91883414) has the molecular formula C8H8INO2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 3-amino-4-(iodomethyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(iodomethyl)benzoic acid
PubChem CID91883414
Molecular FormulaC8H8INO2
Molecular Weight277.06 g/mol
Exact Mass276.96
IUPAC Name3-amino-4-(iodomethyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1CI
InChIInChI=1S/C8H8INO2/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-3H,4,10H2,(H,11,12)
InChIKeyLYGDEXBABVITBF-UHFFFAOYSA-N
XLogP1.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
3-amino-4-[(dimethylamino)methyl]benzoic acid
CID 23009719
3-amino-4-(oxetan-3-ylmethyl)benzoic acid
CID 84675009
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
3-amino-4-hydroxybenzoic acid
CID 161134080
tris(2-aminoterephthalic acid);iron
CID 146020005
2-(4-acetyl-2-aminophenyl)acetic acid
CID 23106782
3-amino-4-ethylbenzamide
CID 19977641
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
4-amino-3-fluoro-5-(iodomethyl)benzoic acid
CID 174620565
4-amino-3-(2-fluoroethyl)benzoic acid
CID 174510469

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(iodomethyl)benzoic acid?
The IUPAC name of 3-amino-4-(iodomethyl)benzoic acid (CID 91883414) is 3-amino-4-(iodomethyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(iodomethyl)benzoic acid?
The canonical SMILES for 3-amino-4-(iodomethyl)benzoic acid is Nc1cc(C(=O)O)ccc1CI.
What is the InChIKey of 3-amino-4-(iodomethyl)benzoic acid?
The InChIKey is LYGDEXBABVITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-3H,4,10H2,(H,11,12).
What are the key properties of 3-amino-4-(iodomethyl)benzoic acid?
3-amino-4-(iodomethyl)benzoic acid has a molecular weight of 277.06 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(iodomethyl)benzoic acid is sourced from PubChem (CID 91883414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).