5-(aminomethyl)-2-iodobenzoic acid;hydrochloride

C8H9ClINO2 — CID 70281488

IUPAC5-(aminomethyl)-2-iodobenzoic acid;hydrochloride
SMILESCl.NCc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C8H8INO2.ClH/c9-7-2-1-5(4-10)3-6(7)8(11)12;/h1-3H,4,10H2,(H,11,12);1H
InChIKeySGWOJCXCLYIGNZ-UHFFFAOYSA-N
MW313.52 g/mol
LogP1.87
Rot. Bonds2

About 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride

5-(aminomethyl)-2-iodobenzoic acid;hydrochloride (PubChem CID 70281488) has the molecular formula C8H9ClINO2 and a molecular weight of 313.52 g/mol. Its IUPAC name is 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-2-iodobenzoic acid;hydrochloride
PubChem CID70281488
Molecular FormulaC8H9ClINO2
Molecular Weight313.52 g/mol
Exact Mass312.94
IUPAC Name5-(aminomethyl)-2-iodobenzoic acid;hydrochloride
SMILESCl.NCc1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C8H8INO2.ClH/c9-7-2-1-5(4-10)3-6(7)8(11)12;/h1-3H,4,10H2,(H,11,12);1H
InChIKeySGWOJCXCLYIGNZ-UHFFFAOYSA-N
XLogP1.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride?
The IUPAC name of 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride (CID 70281488) is 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride is Cl.NCc1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride?
The InChIKey is SGWOJCXCLYIGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2.ClH/c9-7-2-1-5(4-10)3-6(7)8(11)12;/h1-3H,4,10H2,(H,11,12);1H.
What are the key properties of 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride?
5-(aminomethyl)-2-iodobenzoic acid;hydrochloride has a molecular weight of 313.52 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-iodobenzoic acid;hydrochloride is sourced from PubChem (CID 70281488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).