4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid

C16H13Cl2IO4 — CID 159879182

IUPAC4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid
SMILESCc1cc(Cl)c(I)cc1C(=O)O.Cc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H6ClIO2.C8H7ClO2/c1-4-2-6(9)7(10)3-5(4)8(11)12;1-5-4-6(9)2-3-7(5)8(10)11/h2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyNTHQMEDXVRIMBU-UHFFFAOYSA-N
MW467.09 g/mol
LogP5.30
Rot. Bonds2

About 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid

4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid (PubChem CID 159879182) has the molecular formula C16H13Cl2IO4 and a molecular weight of 467.09 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid
PubChem CID159879182
Molecular FormulaC16H13Cl2IO4
Molecular Weight467.09 g/mol
Exact Mass465.92
IUPAC Name4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid
SMILESCc1cc(Cl)c(I)cc1C(=O)O.Cc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C8H6ClIO2.C8H7ClO2/c1-4-2-6(9)7(10)3-5(4)8(11)12;1-5-4-6(9)2-3-7(5)8(10)11/h2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyNTHQMEDXVRIMBU-UHFFFAOYSA-N
XLogP5.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.09
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methylbenzoic acid;ethane
CID 145482472
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
4-chloro-5-iodo-2-methylbenzamide
CID 171003552
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
CID 162313209
CID 162313209
5-chloro-4-iodo-2-methylbenzamide
CID 171003750
5-[(2,5-dichlorobenzoyl)amino]-2-methylbenzoic acid
CID 63653152
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012
5-(2,4-dichlorophenyl)-2-methylbenzoic acid
CID 65307021
2-acetyl-5-chlorobenzoic acid
CID 11229391
4-bromo-2-(4-chloro-2-methylphenoxy)benzoic acid
CID 43364863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid?
The IUPAC name of 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid (CID 159879182) is 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid.
What is the SMILES notation for 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid?
The canonical SMILES for 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid is Cc1cc(Cl)c(I)cc1C(=O)O.Cc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid?
The InChIKey is NTHQMEDXVRIMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClIO2.C8H7ClO2/c1-4-2-6(9)7(10)3-5(4)8(11)12;1-5-4-6(9)2-3-7(5)8(10)11/h2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11).
What are the key properties of 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid?
4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid has a molecular weight of 467.09 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-methylbenzoic acid;4-chloro-2-methylbenzoic acid is sourced from PubChem (CID 159879182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).