5-cyano-3-ethyl-2-formylbenzoic acid

C11H9NO3 — CID 134615326

IUPAC5-cyano-3-ethyl-2-formylbenzoic acid
SMILESCCc1cc(C#N)cc(C(=O)O)c1C=O
InChIInChI=1S/C11H9NO3/c1-2-8-3-7(5-12)4-9(11(14)15)10(8)6-13/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyXLJYRCPHKYVZHG-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.63
Rot. Bonds3

About 5-cyano-3-ethyl-2-formylbenzoic acid

5-cyano-3-ethyl-2-formylbenzoic acid (PubChem CID 134615326) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 5-cyano-3-ethyl-2-formylbenzoic acid.

Molecular Properties

Compound Name5-cyano-3-ethyl-2-formylbenzoic acid
PubChem CID134615326
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name5-cyano-3-ethyl-2-formylbenzoic acid
SMILESCCc1cc(C#N)cc(C(=O)O)c1C=O
InChIInChI=1S/C11H9NO3/c1-2-8-3-7(5-12)4-9(11(14)15)10(8)6-13/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyXLJYRCPHKYVZHG-UHFFFAOYSA-N
XLogP1.63
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
3-(2-chloroacetyl)-4-formyl-5-methylbenzonitrile
CID 171017686
2-(5-cyano-3-ethyl-2-methylphenyl)acetic acid
CID 131567743
3,5-diethyl-4-hydroxybenzonitrile
CID 21017
2-chloro-5-cyano-3-(hydroxymethyl)benzoic acid
CID 118991540
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
5-cyano-2-formylbenzoic acid
CID 130827836
ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603

Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-ethyl-2-formylbenzoic acid?
The IUPAC name of 5-cyano-3-ethyl-2-formylbenzoic acid (CID 134615326) is 5-cyano-3-ethyl-2-formylbenzoic acid.
What is the SMILES notation for 5-cyano-3-ethyl-2-formylbenzoic acid?
The canonical SMILES for 5-cyano-3-ethyl-2-formylbenzoic acid is CCc1cc(C#N)cc(C(=O)O)c1C=O.
What is the InChIKey of 5-cyano-3-ethyl-2-formylbenzoic acid?
The InChIKey is XLJYRCPHKYVZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-8-3-7(5-12)4-9(11(14)15)10(8)6-13/h3-4,6H,2H2,1H3,(H,14,15).
What are the key properties of 5-cyano-3-ethyl-2-formylbenzoic acid?
5-cyano-3-ethyl-2-formylbenzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-ethyl-2-formylbenzoic acid is sourced from PubChem (CID 134615326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).