2-cyano-6-ethyl-3-iodobenzoic acid

C10H8INO2 — CID 118995787

IUPAC2-cyano-6-ethyl-3-iodobenzoic acid
SMILESCCc1ccc(I)c(C#N)c1C(=O)O
InChIInChI=1S/C10H8INO2/c1-2-6-3-4-8(11)7(5-12)9(6)10(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyZLWWNQXEQOUONH-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.42
Rot. Bonds2

About 2-cyano-6-ethyl-3-iodobenzoic acid

2-cyano-6-ethyl-3-iodobenzoic acid (PubChem CID 118995787) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is 2-cyano-6-ethyl-3-iodobenzoic acid.

Molecular Properties

Compound Name2-cyano-6-ethyl-3-iodobenzoic acid
PubChem CID118995787
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Name2-cyano-6-ethyl-3-iodobenzoic acid
SMILESCCc1ccc(I)c(C#N)c1C(=O)O
InChIInChI=1S/C10H8INO2/c1-2-6-3-4-8(11)7(5-12)9(6)10(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyZLWWNQXEQOUONH-UHFFFAOYSA-N
XLogP2.42
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098
6-bromo-2-cyano-3-iodobenzoic acid
CID 131090847
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
3-cyano-6-ethyl-2-methylbenzoic acid
CID 130951339
3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171
2,6-diethylbenzoic acid;molecular nitrogen
CID 70486014

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-ethyl-3-iodobenzoic acid?
The IUPAC name of 2-cyano-6-ethyl-3-iodobenzoic acid (CID 118995787) is 2-cyano-6-ethyl-3-iodobenzoic acid.
What is the SMILES notation for 2-cyano-6-ethyl-3-iodobenzoic acid?
The canonical SMILES for 2-cyano-6-ethyl-3-iodobenzoic acid is CCc1ccc(I)c(C#N)c1C(=O)O.
What is the InChIKey of 2-cyano-6-ethyl-3-iodobenzoic acid?
The InChIKey is ZLWWNQXEQOUONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c1-2-6-3-4-8(11)7(5-12)9(6)10(13)14/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-cyano-6-ethyl-3-iodobenzoic acid?
2-cyano-6-ethyl-3-iodobenzoic acid has a molecular weight of 301.08 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-ethyl-3-iodobenzoic acid is sourced from PubChem (CID 118995787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).