3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid

C11H10ClNO4 — CID 2217404

IUPAC3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCC#N
InChIInChI=1S/C11H10ClNO4/c1-2-16-9-6-7(11(14)15)5-8(12)10(9)17-4-3-13/h5-6H,2,4H2,1H3,(H,14,15)
InChIKeyGXCAYGTVUVWGRJ-UHFFFAOYSA-N
MW255.66 g/mol
LogP2.34
Rot. Bonds5

About 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid

3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid (PubChem CID 2217404) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid
PubChem CID2217404
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCC#N
InChIInChI=1S/C11H10ClNO4/c1-2-16-9-6-7(11(14)15)5-8(12)10(9)17-4-3-13/h5-6H,2,4H2,1H3,(H,14,15)
InChIKeyGXCAYGTVUVWGRJ-UHFFFAOYSA-N
XLogP2.34
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid?
The IUPAC name of 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid (CID 2217404) is 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid?
The canonical SMILES for 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid is CCOc1cc(C(=O)O)cc(Cl)c1OCC#N.
What is the InChIKey of 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid?
The InChIKey is GXCAYGTVUVWGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-2-16-9-6-7(11(14)15)5-8(12)10(9)17-4-3-13/h5-6H,2,4H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid?
3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid has a molecular weight of 255.66 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(cyanomethoxy)-5-ethoxybenzoic acid is sourced from PubChem (CID 2217404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).