3-amino-2-ethyl-4-iodobenzoic acid

C9H10INO2 — CID 69226791

IUPAC3-amino-2-ethyl-4-iodobenzoic acid
SMILESCCc1c(C(=O)O)ccc(I)c1N
InChIInChI=1S/C9H10INO2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyNFAMEAWSENIMDO-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.13
Rot. Bonds2

About 3-amino-2-ethyl-4-iodobenzoic acid

3-amino-2-ethyl-4-iodobenzoic acid (PubChem CID 69226791) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 3-amino-2-ethyl-4-iodobenzoic acid.

Molecular Properties

Compound Name3-amino-2-ethyl-4-iodobenzoic acid
PubChem CID69226791
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name3-amino-2-ethyl-4-iodobenzoic acid
SMILESCCc1c(C(=O)O)ccc(I)c1N
InChIInChI=1S/C9H10INO2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4H,2,11H2,1H3,(H,12,13)
InChIKeyNFAMEAWSENIMDO-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-iodobenzoic acid
CID 22121847
3-amino-2-fluoro-4-iodobenzoic acid
CID 131563992
3-amino-2-ethylbenzoic acid
CID 18185344
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
1-ethylnaphthalene-2-carboxylic acid
CID 22762218
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
3,4-diamino-2-(hydroxymethyl)benzoic acid
CID 163777335
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethyl-4-iodobenzoic acid?
The IUPAC name of 3-amino-2-ethyl-4-iodobenzoic acid (CID 69226791) is 3-amino-2-ethyl-4-iodobenzoic acid.
What is the SMILES notation for 3-amino-2-ethyl-4-iodobenzoic acid?
The canonical SMILES for 3-amino-2-ethyl-4-iodobenzoic acid is CCc1c(C(=O)O)ccc(I)c1N.
What is the InChIKey of 3-amino-2-ethyl-4-iodobenzoic acid?
The InChIKey is NFAMEAWSENIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4H,2,11H2,1H3,(H,12,13).
What are the key properties of 3-amino-2-ethyl-4-iodobenzoic acid?
3-amino-2-ethyl-4-iodobenzoic acid has a molecular weight of 291.09 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethyl-4-iodobenzoic acid is sourced from PubChem (CID 69226791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).