5-chloro-2-cyano-3-ethylbenzoic acid

C10H8ClNO2 — CID 130863050

IUPAC5-chloro-2-cyano-3-ethylbenzoic acid
SMILESCCc1cc(Cl)cc(C(=O)O)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-2-6-3-7(11)4-8(10(13)14)9(6)5-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyIVULSIRJKIRUBX-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.47
Rot. Bonds2

About 5-chloro-2-cyano-3-ethylbenzoic acid

5-chloro-2-cyano-3-ethylbenzoic acid (PubChem CID 130863050) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 5-chloro-2-cyano-3-ethylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-cyano-3-ethylbenzoic acid
PubChem CID130863050
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name5-chloro-2-cyano-3-ethylbenzoic acid
SMILESCCc1cc(Cl)cc(C(=O)O)c1C#N
InChIInChI=1S/C10H8ClNO2/c1-2-6-3-7(11)4-8(10(13)14)9(6)5-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyIVULSIRJKIRUBX-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

2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
CID 131524622
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
4-cyano-3-ethyl-5-hydroxybenzoic acid
CID 118810532
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
3-(aminomethyl)-2-cyano-5-methoxybenzoic acid
CID 134651896
2-cyano-4-ethyl-3-(hydroxymethyl)benzoic acid
CID 131315299
2-(2-cyano-3-ethyl-5-sulfanylphenyl)acetic acid
CID 135742976

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-3-ethylbenzoic acid?
The IUPAC name of 5-chloro-2-cyano-3-ethylbenzoic acid (CID 130863050) is 5-chloro-2-cyano-3-ethylbenzoic acid.
What is the SMILES notation for 5-chloro-2-cyano-3-ethylbenzoic acid?
The canonical SMILES for 5-chloro-2-cyano-3-ethylbenzoic acid is CCc1cc(Cl)cc(C(=O)O)c1C#N.
What is the InChIKey of 5-chloro-2-cyano-3-ethylbenzoic acid?
The InChIKey is IVULSIRJKIRUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-2-6-3-7(11)4-8(10(13)14)9(6)5-12/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 5-chloro-2-cyano-3-ethylbenzoic acid?
5-chloro-2-cyano-3-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 5-chloro-2-cyano-3-ethylbenzoic acid is sourced from PubChem (CID 130863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).