4-(cyanomethyl)-2-ethoxybenzoic acid

C11H11NO3 — CID 21261767

IUPAC4-(cyanomethyl)-2-ethoxybenzoic acid
SMILESCCOc1cc(CC#N)ccc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-2-15-10-7-8(5-6-12)3-4-9(10)11(13)14/h3-4,7H,2,5H2,1H3,(H,13,14)
InChIKeySWABGGMYKWYBGR-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.85
Rot. Bonds4

About 4-(cyanomethyl)-2-ethoxybenzoic acid

4-(cyanomethyl)-2-ethoxybenzoic acid (PubChem CID 21261767) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-(cyanomethyl)-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-(cyanomethyl)-2-ethoxybenzoic acid
PubChem CID21261767
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name4-(cyanomethyl)-2-ethoxybenzoic acid
SMILESCCOc1cc(CC#N)ccc1C(=O)O
InChIInChI=1S/C11H11NO3/c1-2-15-10-7-8(5-6-12)3-4-9(10)11(13)14/h3-4,7H,2,5H2,1H3,(H,13,14)
InChIKeySWABGGMYKWYBGR-UHFFFAOYSA-N
XLogP1.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 70594097
CID 70594097
propyl 4-(cyanomethyl)-2-propoxybenzoate
CID 21261905
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
4-[2-(benzylamino)-2-oxoethyl]-2-ethoxybenzoic acid
CID 19760364
2-butoxy-4-ethylbenzoic acid
CID 174580616
5-cyano-2-ethoxybenzoic acid
CID 51712745
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-ethoxybenzoic acid;zinc
CID 172723273
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2-ethoxy-4-(2-methylprop-2-enoyloxy)benzoic acid;hydrochloride
CID 69497171

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2-ethoxybenzoic acid?
The IUPAC name of 4-(cyanomethyl)-2-ethoxybenzoic acid (CID 21261767) is 4-(cyanomethyl)-2-ethoxybenzoic acid.
What is the SMILES notation for 4-(cyanomethyl)-2-ethoxybenzoic acid?
The canonical SMILES for 4-(cyanomethyl)-2-ethoxybenzoic acid is CCOc1cc(CC#N)ccc1C(=O)O.
What is the InChIKey of 4-(cyanomethyl)-2-ethoxybenzoic acid?
The InChIKey is SWABGGMYKWYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-10-7-8(5-6-12)3-4-9(10)11(13)14/h3-4,7H,2,5H2,1H3,(H,13,14).
What are the key properties of 4-(cyanomethyl)-2-ethoxybenzoic acid?
4-(cyanomethyl)-2-ethoxybenzoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2-ethoxybenzoic acid is sourced from PubChem (CID 21261767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).