2-cyano-4-ethyl-5-formylbenzoic acid

C11H9NO3 — CID 119000282

IUPAC2-cyano-4-ethyl-5-formylbenzoic acid
SMILESCCc1cc(C#N)c(C(=O)O)cc1C=O
InChIInChI=1S/C11H9NO3/c1-2-7-3-8(5-12)10(11(14)15)4-9(7)6-13/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyORNIMKUEIWXIDR-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.63
Rot. Bonds3

About 2-cyano-4-ethyl-5-formylbenzoic acid

2-cyano-4-ethyl-5-formylbenzoic acid (PubChem CID 119000282) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-cyano-4-ethyl-5-formylbenzoic acid.

Molecular Properties

Compound Name2-cyano-4-ethyl-5-formylbenzoic acid
PubChem CID119000282
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-cyano-4-ethyl-5-formylbenzoic acid
SMILESCCc1cc(C#N)c(C(=O)O)cc1C=O
InChIInChI=1S/C11H9NO3/c1-2-7-3-8(5-12)10(11(14)15)4-9(7)6-13/h3-4,6H,2H2,1H3,(H,14,15)
InChIKeyORNIMKUEIWXIDR-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-(5-cyano-4-ethyl-2-formylphenyl)acetic acid
CID 134615313
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
2-cyano-4-ethyl-5-iodobenzoic acid
CID 131072104
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
2-(3-cyano-2-ethyl-6-formylphenyl)acetic acid
CID 135742903
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-ethyl-5-formylbenzoic acid?
The IUPAC name of 2-cyano-4-ethyl-5-formylbenzoic acid (CID 119000282) is 2-cyano-4-ethyl-5-formylbenzoic acid.
What is the SMILES notation for 2-cyano-4-ethyl-5-formylbenzoic acid?
The canonical SMILES for 2-cyano-4-ethyl-5-formylbenzoic acid is CCc1cc(C#N)c(C(=O)O)cc1C=O.
What is the InChIKey of 2-cyano-4-ethyl-5-formylbenzoic acid?
The InChIKey is ORNIMKUEIWXIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-7-3-8(5-12)10(11(14)15)4-9(7)6-13/h3-4,6H,2H2,1H3,(H,14,15).
What are the key properties of 2-cyano-4-ethyl-5-formylbenzoic acid?
2-cyano-4-ethyl-5-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 2-cyano-4-ethyl-5-formylbenzoic acid is sourced from PubChem (CID 119000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).