4-cyano-2-ethyl-3-methoxybenzoic acid

C11H11NO3 — CID 118821974

IUPAC4-cyano-2-ethyl-3-methoxybenzoic acid
SMILESCCc1c(C(=O)O)ccc(C#N)c1OC
InChIInChI=1S/C11H11NO3/c1-3-8-9(11(13)14)5-4-7(6-12)10(8)15-2/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyDUVPLEJNSPWBMU-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.83
Rot. Bonds3

About 4-cyano-2-ethyl-3-methoxybenzoic acid

4-cyano-2-ethyl-3-methoxybenzoic acid (PubChem CID 118821974) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-cyano-2-ethyl-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-cyano-2-ethyl-3-methoxybenzoic acid
PubChem CID118821974
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-cyano-2-ethyl-3-methoxybenzoic acid
SMILESCCc1c(C(=O)O)ccc(C#N)c1OC
InChIInChI=1S/C11H11NO3/c1-3-8-9(11(13)14)5-4-7(6-12)10(8)15-2/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyDUVPLEJNSPWBMU-UHFFFAOYSA-N
XLogP1.83
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
4-cyano-3-iodo-2-methoxybenzoic acid
CID 130775244
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-ethyl-3-methoxybenzoic acid?
The IUPAC name of 4-cyano-2-ethyl-3-methoxybenzoic acid (CID 118821974) is 4-cyano-2-ethyl-3-methoxybenzoic acid.
What is the SMILES notation for 4-cyano-2-ethyl-3-methoxybenzoic acid?
The canonical SMILES for 4-cyano-2-ethyl-3-methoxybenzoic acid is CCc1c(C(=O)O)ccc(C#N)c1OC.
What is the InChIKey of 4-cyano-2-ethyl-3-methoxybenzoic acid?
The InChIKey is DUVPLEJNSPWBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-8-9(11(13)14)5-4-7(6-12)10(8)15-2/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-cyano-2-ethyl-3-methoxybenzoic acid?
4-cyano-2-ethyl-3-methoxybenzoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-ethyl-3-methoxybenzoic acid is sourced from PubChem (CID 118821974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).