3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid

C22H17BrClIO6 — CID 174491823

IUPAC3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid
SMILESO=C(O)c1cccc(Br)c1.O=C(O)c1cccc(CCl)c1.O=C(O)c1cccc(I)c1
InChIInChI=1S/C8H7ClO2.C7H5BrO2.C7H5IO2/c9-5-6-2-1-3-7(4-6)8(10)11;2*8-6-3-1-2-5(4-6)7(9)10/h1-4H,5H2,(H,10,11);2*1-4H,(H,9,10)
InChIKeyNIJINDKXHZDYTI-UHFFFAOYSA-N
MW619.63 g/mol
LogP6.26
Rot. Bonds4

About 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid

3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid (PubChem CID 174491823) has the molecular formula C22H17BrClIO6 and a molecular weight of 619.63 g/mol. Its IUPAC name is 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid.

Molecular Properties

Compound Name3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid
PubChem CID174491823
Molecular FormulaC22H17BrClIO6
Molecular Weight619.63 g/mol
Exact Mass617.89
IUPAC Name3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid
SMILESO=C(O)c1cccc(Br)c1.O=C(O)c1cccc(CCl)c1.O=C(O)c1cccc(I)c1
InChIInChI=1S/C8H7ClO2.C7H5BrO2.C7H5IO2/c9-5-6-2-1-3-7(4-6)8(10)11;2*8-6-3-1-2-5(4-6)7(9)10/h1-4H,5H2,(H,10,11);2*1-4H,(H,9,10)
InChIKeyNIJINDKXHZDYTI-UHFFFAOYSA-N
XLogP6.26
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 56.26
H-Bond Donors ≤ 53
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

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disodium;boric acid;3-bromobenzoic acid;hydride;dihydrate
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CID 90811599
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CID 114103542
3-(chloromethyl)benzoate chloride
CID 22464899
3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid?
The IUPAC name of 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid (CID 174491823) is 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid.
What is the SMILES notation for 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid?
The canonical SMILES for 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid is O=C(O)c1cccc(Br)c1.O=C(O)c1cccc(CCl)c1.O=C(O)c1cccc(I)c1.
What is the InChIKey of 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid?
The InChIKey is NIJINDKXHZDYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2.C7H5BrO2.C7H5IO2/c9-5-6-2-1-3-7(4-6)8(10)11;2*8-6-3-1-2-5(4-6)7(9)10/h1-4H,5H2,(H,10,11);2*1-4H,(H,9,10).
What are the key properties of 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid?
3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid has a molecular weight of 619.63 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid is sourced from PubChem (CID 174491823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).