3-ethyl-4-(iodomethyl)benzoic acid

C10H11IO2 — CID 91883748

IUPAC3-ethyl-4-(iodomethyl)benzoic acid
SMILESCCc1cc(C(=O)O)ccc1CI
InChIInChI=1S/C10H11IO2/c1-2-7-5-8(10(12)13)3-4-9(7)6-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyYHDKNQPONXQDOA-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.88
Rot. Bonds3

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

3-ethyl-4-(iodomethyl)benzoic acid (PubChem CID 91883748) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is 3-ethyl-4-(iodomethyl)benzoic acid.

Molecular Properties

Compound Name3-ethyl-4-(iodomethyl)benzoic acid
PubChem CID91883748
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Name3-ethyl-4-(iodomethyl)benzoic acid
SMILESCCc1cc(C(=O)O)ccc1CI
InChIInChI=1S/C10H11IO2/c1-2-7-5-8(10(12)13)3-4-9(7)6-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyYHDKNQPONXQDOA-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(iodomethyl)benzoic acid
CID 91883414
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
4-chloro-3-ethylbenzoic acid
CID 21412279
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
CID 130408549
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
3-ethyl-4-hydroxybenzoic acid;4-hydroxy-3-methylbenzoic acid
CID 70424443
3,4-didodecylbenzoic acid
CID 71073316
3-[(1R)-1-aminoethyl]-4-ethylbenzoic acid
CID 55295793

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(iodomethyl)benzoic acid?
The IUPAC name of 3-ethyl-4-(iodomethyl)benzoic acid (CID 91883748) is 3-ethyl-4-(iodomethyl)benzoic acid.
What is the SMILES notation for 3-ethyl-4-(iodomethyl)benzoic acid?
The canonical SMILES for 3-ethyl-4-(iodomethyl)benzoic acid is CCc1cc(C(=O)O)ccc1CI.
What is the InChIKey of 3-ethyl-4-(iodomethyl)benzoic acid?
The InChIKey is YHDKNQPONXQDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2/c1-2-7-5-8(10(12)13)3-4-9(7)6-11/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 3-ethyl-4-(iodomethyl)benzoic acid?
3-ethyl-4-(iodomethyl)benzoic acid has a molecular weight of 290.10 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(iodomethyl)benzoic acid is sourced from PubChem (CID 91883748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).