1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid

C16H14ClIO4 — CID 174408447

IUPAC1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cccc1C(=O)O.Clc1cccc(I)c1
InChIInChI=1S/C10H10O4.C6H4ClI/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14;7-5-2-1-3-6(8)4-5/h3-5H,2H2,1H3,(H,11,12)(H,13,14);1-4H
InChIKeyXRWUUFRPMWKAGW-UHFFFAOYSA-N
MW432.64 g/mol
LogP4.59
Rot. Bonds3

About 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid

1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid (PubChem CID 174408447) has the molecular formula C16H14ClIO4 and a molecular weight of 432.64 g/mol. Its IUPAC name is 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid
PubChem CID174408447
Molecular FormulaC16H14ClIO4
Molecular Weight432.64 g/mol
Exact Mass431.96
IUPAC Name1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid
SMILESCCc1c(C(=O)O)cccc1C(=O)O.Clc1cccc(I)c1
InChIInChI=1S/C10H10O4.C6H4ClI/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14;7-5-2-1-3-6(8)4-5/h3-5H,2H2,1H3,(H,11,12)(H,13,14);1-4H
InChIKeyXRWUUFRPMWKAGW-UHFFFAOYSA-N
XLogP4.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.59
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

2-ethyl-3-iodobenzoic acid
CID 22121847
3-borono-2-ethylbenzoic acid
CID 69482595
3-amino-2-ethylbenzoic acid
CID 18185344
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid (CID 174408447) is 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid is CCc1c(C(=O)O)cccc1C(=O)O.Clc1cccc(I)c1.
What is the InChIKey of 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid?
The InChIKey is XRWUUFRPMWKAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.C6H4ClI/c1-2-6-7(9(11)12)4-3-5-8(6)10(13)14;7-5-2-1-3-6(8)4-5/h3-5H,2H2,1H3,(H,11,12)(H,13,14);1-4H.
What are the key properties of 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid?
1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid has a molecular weight of 432.64 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-iodobenzene;2-ethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174408447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).