3-chloro-2-cyano-6-ethylbenzoic acid

C10H8ClNO2 — CID 130775405

IUPAC3-chloro-2-cyano-6-ethylbenzoic acid
SMILESCCc1ccc(Cl)c(C#N)c1C(=O)O
InChIInChI=1S/C10H8ClNO2/c1-2-6-3-4-8(11)7(5-12)9(6)10(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyGPSGUCIYJCJLBR-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.47
Rot. Bonds2

About 3-chloro-2-cyano-6-ethylbenzoic acid

3-chloro-2-cyano-6-ethylbenzoic acid (PubChem CID 130775405) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 3-chloro-2-cyano-6-ethylbenzoic acid.

Molecular Properties

Compound Name3-chloro-2-cyano-6-ethylbenzoic acid
PubChem CID130775405
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name3-chloro-2-cyano-6-ethylbenzoic acid
SMILESCCc1ccc(Cl)c(C#N)c1C(=O)O
InChIInChI=1S/C10H8ClNO2/c1-2-6-3-4-8(11)7(5-12)9(6)10(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyGPSGUCIYJCJLBR-UHFFFAOYSA-N
XLogP2.47
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-6-(chloromethyl)-2-cyanobenzoic acid
CID 130848171
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
6-(bromomethyl)-2-cyano-3-ethylbenzoic acid
CID 131625098
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
ethyl 3-chloro-2-cyano-6-(hydroxymethyl)benzoate
CID 134650951
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
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
5-chloro-2-cyano-3-ethylbenzoic acid
CID 130863050

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-6-ethylbenzoic acid?
The IUPAC name of 3-chloro-2-cyano-6-ethylbenzoic acid (CID 130775405) is 3-chloro-2-cyano-6-ethylbenzoic acid.
What is the SMILES notation for 3-chloro-2-cyano-6-ethylbenzoic acid?
The canonical SMILES for 3-chloro-2-cyano-6-ethylbenzoic acid is CCc1ccc(Cl)c(C#N)c1C(=O)O.
What is the InChIKey of 3-chloro-2-cyano-6-ethylbenzoic acid?
The InChIKey is GPSGUCIYJCJLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/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 3-chloro-2-cyano-6-ethylbenzoic acid?
3-chloro-2-cyano-6-ethylbenzoic acid has a molecular weight of 209.63 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-6-ethylbenzoic acid is sourced from PubChem (CID 130775405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).