2,3-bis(iodomethoxy)benzoic acid

C9H8I2O4 — CID 89109362

IUPAC2,3-bis(iodomethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCI)c1OCI
InChIInChI=1S/C9H8I2O4/c10-4-14-7-3-1-2-6(9(12)13)8(7)15-5-11/h1-3H,4-5H2,(H,12,13)
InChIKeyDPFBVDNEEKYSLC-UHFFFAOYSA-N
MW433.97 g/mol
LogP2.93
Rot. Bonds5

About 2,3-bis(iodomethoxy)benzoic acid

2,3-bis(iodomethoxy)benzoic acid (PubChem CID 89109362) has the molecular formula C9H8I2O4 and a molecular weight of 433.97 g/mol. Its IUPAC name is 2,3-bis(iodomethoxy)benzoic acid.

Molecular Properties

Compound Name2,3-bis(iodomethoxy)benzoic acid
PubChem CID89109362
Molecular FormulaC9H8I2O4
Molecular Weight433.97 g/mol
Exact Mass433.85
IUPAC Name2,3-bis(iodomethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCI)c1OCI
InChIInChI=1S/C9H8I2O4/c10-4-14-7-3-1-2-6(9(12)13)8(7)15-5-11/h1-3H,4-5H2,(H,12,13)
InChIKeyDPFBVDNEEKYSLC-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxy-2-methylpropoxy)-3-ethoxybenzoic acid
CID 79624013
2,3-bis(2-ethoxy-2-oxoethoxy)benzoic acid
CID 18471117
3-ethoxy-2-(2-hydroxypropoxy)benzoic acid
CID 60884976
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
3-ethoxy-2-(2-phenylethoxy)benzoic acid
CID 43366597
3-butoxy-2-methoxybenzoic acid
CID 82161610
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
3-ethoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoic acid
CID 115942755
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2-phenoxy-3-propoxybenzoic acid
CID 67826110
3-(2-oxoethoxy)-2-phenoxybenzoic acid
CID 88992897

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(iodomethoxy)benzoic acid?
The IUPAC name of 2,3-bis(iodomethoxy)benzoic acid (CID 89109362) is 2,3-bis(iodomethoxy)benzoic acid.
What is the SMILES notation for 2,3-bis(iodomethoxy)benzoic acid?
The canonical SMILES for 2,3-bis(iodomethoxy)benzoic acid is O=C(O)c1cccc(OCI)c1OCI.
What is the InChIKey of 2,3-bis(iodomethoxy)benzoic acid?
The InChIKey is DPFBVDNEEKYSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8I2O4/c10-4-14-7-3-1-2-6(9(12)13)8(7)15-5-11/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2,3-bis(iodomethoxy)benzoic acid?
2,3-bis(iodomethoxy)benzoic acid has a molecular weight of 433.97 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(iodomethoxy)benzoic acid is sourced from PubChem (CID 89109362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).