2-ethenyl-4-iodobenzoic acid

C9H7IO2 — CID 147251599

IUPAC2-ethenyl-4-iodobenzoic acid
SMILESC=Cc1cc(I)ccc1C(=O)O
InChIInChI=1S/C9H7IO2/c1-2-6-5-7(10)3-4-8(6)9(11)12/h2-5H,1H2,(H,11,12)
InChIKeyCMUINRMKYCOJAA-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.63
Rot. Bonds2

About 2-ethenyl-4-iodobenzoic acid

2-ethenyl-4-iodobenzoic acid (PubChem CID 147251599) has the molecular formula C9H7IO2 and a molecular weight of 274.06 g/mol. Its IUPAC name is 2-ethenyl-4-iodobenzoic acid.

Molecular Properties

Compound Name2-ethenyl-4-iodobenzoic acid
PubChem CID147251599
Molecular FormulaC9H7IO2
Molecular Weight274.06 g/mol
Exact Mass273.95
IUPAC Name2-ethenyl-4-iodobenzoic acid
SMILESC=Cc1cc(I)ccc1C(=O)O
InChIInChI=1S/C9H7IO2/c1-2-6-5-7(10)3-4-8(6)9(11)12/h2-5H,1H2,(H,11,12)
InChIKeyCMUINRMKYCOJAA-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-iodobenzoic acid?
The IUPAC name of 2-ethenyl-4-iodobenzoic acid (CID 147251599) is 2-ethenyl-4-iodobenzoic acid.
What is the SMILES notation for 2-ethenyl-4-iodobenzoic acid?
The canonical SMILES for 2-ethenyl-4-iodobenzoic acid is C=Cc1cc(I)ccc1C(=O)O.
What is the InChIKey of 2-ethenyl-4-iodobenzoic acid?
The InChIKey is CMUINRMKYCOJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO2/c1-2-6-5-7(10)3-4-8(6)9(11)12/h2-5H,1H2,(H,11,12).
What are the key properties of 2-ethenyl-4-iodobenzoic acid?
2-ethenyl-4-iodobenzoic acid has a molecular weight of 274.06 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-iodobenzoic acid is sourced from PubChem (CID 147251599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).