5-cyano-2-ethoxybenzoic acid

C10H9NO3 — CID 51712745

IUPAC5-cyano-2-ethoxybenzoic acid
SMILESCCOc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C10H9NO3/c1-2-14-9-4-3-7(6-11)5-8(9)10(12)13/h3-5H,2H2,1H3,(H,12,13)
InChIKeyBCVHINXJPIDGNJ-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.66
Rot. Bonds3

About 5-cyano-2-ethoxybenzoic acid

5-cyano-2-ethoxybenzoic acid (PubChem CID 51712745) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 5-cyano-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-cyano-2-ethoxybenzoic acid
PubChem CID51712745
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name5-cyano-2-ethoxybenzoic acid
SMILESCCOc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C10H9NO3/c1-2-14-9-4-3-7(6-11)5-8(9)10(12)13/h3-5H,2H2,1H3,(H,12,13)
InChIKeyBCVHINXJPIDGNJ-UHFFFAOYSA-N
XLogP1.66
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-cyanophenyl)-2-propoxybenzoic acid
CID 69110749
4-[2-(2-acetylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 17488542
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
5-cyano-2-dibutoxyphosphoryloxybenzoic acid
CID 139439779
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
5-[(4-cyano-2-ethoxyphenoxy)methyl]thiophene-2-carboxylic acid
CID 63380398
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
CID 45417991

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-ethoxybenzoic acid?
The IUPAC name of 5-cyano-2-ethoxybenzoic acid (CID 51712745) is 5-cyano-2-ethoxybenzoic acid.
What is the SMILES notation for 5-cyano-2-ethoxybenzoic acid?
The canonical SMILES for 5-cyano-2-ethoxybenzoic acid is CCOc1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-ethoxybenzoic acid?
The InChIKey is BCVHINXJPIDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-2-14-9-4-3-7(6-11)5-8(9)10(12)13/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 5-cyano-2-ethoxybenzoic acid?
5-cyano-2-ethoxybenzoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-ethoxybenzoic acid is sourced from PubChem (CID 51712745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).