ethyl 5-cyano-4-formyl-2-hydroxybenzoate

C11H9NO4 — CID 134644614

IUPACethyl 5-cyano-4-formyl-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(C=O)cc1O
InChIInChI=1S/C11H9NO4/c1-2-16-11(15)9-3-7(5-12)8(6-13)4-10(9)14/h3-4,6,14H,2H2,1H3
InChIKeyNBTHTMJSSVTVNA-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.25
Rot. Bonds3

About ethyl 5-cyano-4-formyl-2-hydroxybenzoate

ethyl 5-cyano-4-formyl-2-hydroxybenzoate (PubChem CID 134644614) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is ethyl 5-cyano-4-formyl-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-cyano-4-formyl-2-hydroxybenzoate
PubChem CID134644614
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Nameethyl 5-cyano-4-formyl-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(C#N)c(C=O)cc1O
InChIInChI=1S/C11H9NO4/c1-2-16-11(15)9-3-7(5-12)8(6-13)4-10(9)14/h3-4,6,14H,2H2,1H3
InChIKeyNBTHTMJSSVTVNA-UHFFFAOYSA-N
XLogP1.25
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
ethyl 5-(chloromethyl)-4-cyano-2-hydroxybenzoate
CID 131458672
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
CID 2775029

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-formyl-2-hydroxybenzoate?
The IUPAC name of ethyl 5-cyano-4-formyl-2-hydroxybenzoate (CID 134644614) is ethyl 5-cyano-4-formyl-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-cyano-4-formyl-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-cyano-4-formyl-2-hydroxybenzoate is CCOC(=O)c1cc(C#N)c(C=O)cc1O.
What is the InChIKey of ethyl 5-cyano-4-formyl-2-hydroxybenzoate?
The InChIKey is NBTHTMJSSVTVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-16-11(15)9-3-7(5-12)8(6-13)4-10(9)14/h3-4,6,14H,2H2,1H3.
What are the key properties of ethyl 5-cyano-4-formyl-2-hydroxybenzoate?
ethyl 5-cyano-4-formyl-2-hydroxybenzoate has a molecular weight of 219.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-formyl-2-hydroxybenzoate is sourced from PubChem (CID 134644614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).