2-amino-4-(1-iodoethyl)benzoic acid

C9H10INO2 — CID 174433764

IUPAC2-amino-4-(1-iodoethyl)benzoic acid
SMILESCC(I)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C9H10INO2/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-5H,11H2,1H3,(H,12,13)
InChIKeyDHCVNQZWWWGEKQ-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.46
Rot. Bonds2

About 2-amino-4-(1-iodoethyl)benzoic acid

2-amino-4-(1-iodoethyl)benzoic acid (PubChem CID 174433764) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 2-amino-4-(1-iodoethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(1-iodoethyl)benzoic acid
PubChem CID174433764
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name2-amino-4-(1-iodoethyl)benzoic acid
SMILESCC(I)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C9H10INO2/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-5H,11H2,1H3,(H,12,13)
InChIKeyDHCVNQZWWWGEKQ-UHFFFAOYSA-N
XLogP2.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.46
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-(1-iodoethyl)benzoic acid?
The IUPAC name of 2-amino-4-(1-iodoethyl)benzoic acid (CID 174433764) is 2-amino-4-(1-iodoethyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(1-iodoethyl)benzoic acid?
The canonical SMILES for 2-amino-4-(1-iodoethyl)benzoic acid is CC(I)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(1-iodoethyl)benzoic acid?
The InChIKey is DHCVNQZWWWGEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-5(10)6-2-3-7(9(12)13)8(11)4-6/h2-5H,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-4-(1-iodoethyl)benzoic acid?
2-amino-4-(1-iodoethyl)benzoic acid has a molecular weight of 291.09 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-iodoethyl)benzoic acid is sourced from PubChem (CID 174433764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).