2-amino-4-(2-iodoethyl)benzoic acid

C9H10INO2 — CID 150187722

IUPAC2-amino-4-(2-iodoethyl)benzoic acid
SMILESNc1cc(CCI)ccc1C(=O)O
InChIInChI=1S/C9H10INO2/c10-4-3-6-1-2-7(9(12)13)8(11)5-6/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyFMTYKUNHDLAFGU-UHFFFAOYSA-N
MW291.09 g/mol
LogP1.94
Rot. Bonds3

About 2-amino-4-(2-iodoethyl)benzoic acid

2-amino-4-(2-iodoethyl)benzoic acid (PubChem CID 150187722) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 2-amino-4-(2-iodoethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(2-iodoethyl)benzoic acid
PubChem CID150187722
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name2-amino-4-(2-iodoethyl)benzoic acid
SMILESNc1cc(CCI)ccc1C(=O)O
InChIInChI=1S/C9H10INO2/c10-4-3-6-1-2-7(9(12)13)8(11)5-6/h1-2,5H,3-4,11H2,(H,12,13)
InChIKeyFMTYKUNHDLAFGU-UHFFFAOYSA-N
XLogP1.94
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-iodoethyl)benzoic acid?
The IUPAC name of 2-amino-4-(2-iodoethyl)benzoic acid (CID 150187722) is 2-amino-4-(2-iodoethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(2-iodoethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(2-iodoethyl)benzoic acid is Nc1cc(CCI)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(2-iodoethyl)benzoic acid?
The InChIKey is FMTYKUNHDLAFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c10-4-3-6-1-2-7(9(12)13)8(11)5-6/h1-2,5H,3-4,11H2,(H,12,13).
What are the key properties of 2-amino-4-(2-iodoethyl)benzoic acid?
2-amino-4-(2-iodoethyl)benzoic acid has a molecular weight of 291.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-iodoethyl)benzoic acid is sourced from PubChem (CID 150187722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).