3-cyano-6-ethyl-2-methylbenzoic acid

C11H11NO2 — CID 130951339

IUPAC3-cyano-6-ethyl-2-methylbenzoic acid
SMILESCCc1ccc(C#N)c(C)c1C(=O)O
InChIInChI=1S/C11H11NO2/c1-3-8-4-5-9(6-12)7(2)10(8)11(13)14/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyPNXSRYWKBAKOAY-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.13
Rot. Bonds2

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

3-cyano-6-ethyl-2-methylbenzoic acid (PubChem CID 130951339) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-cyano-6-ethyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-cyano-6-ethyl-2-methylbenzoic acid
PubChem CID130951339
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-cyano-6-ethyl-2-methylbenzoic acid
SMILESCCc1ccc(C#N)c(C)c1C(=O)O
InChIInChI=1S/C11H11NO2/c1-3-8-4-5-9(6-12)7(2)10(8)11(13)14/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyPNXSRYWKBAKOAY-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-6-ethyl-2-sulfanylbenzoic acid
CID 131117972
3-(aminomethyl)-6-cyano-2-methylbenzoic acid
CID 131118349
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
3-cyano-2-ethyl-6-hydroxybenzoic acid
CID 130863076
4-ethyl-3-methyl-2-phenylbenzonitrile
CID 98010488
2-cyano-6-ethyl-3-iodobenzoic acid
CID 118995787
3-chloro-2-cyano-6-ethylbenzoic acid
CID 130775405
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2-cyano-3-ethyl-6-hydroxybenzoic acid
CID 118994597
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-ethyl-2-methylbenzoic acid?
The IUPAC name of 3-cyano-6-ethyl-2-methylbenzoic acid (CID 130951339) is 3-cyano-6-ethyl-2-methylbenzoic acid.
What is the SMILES notation for 3-cyano-6-ethyl-2-methylbenzoic acid?
The canonical SMILES for 3-cyano-6-ethyl-2-methylbenzoic acid is CCc1ccc(C#N)c(C)c1C(=O)O.
What is the InChIKey of 3-cyano-6-ethyl-2-methylbenzoic acid?
The InChIKey is PNXSRYWKBAKOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-8-4-5-9(6-12)7(2)10(8)11(13)14/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-cyano-6-ethyl-2-methylbenzoic acid?
3-cyano-6-ethyl-2-methylbenzoic acid has a molecular weight of 189.21 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-ethyl-2-methylbenzoic acid is sourced from PubChem (CID 130951339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).