ethyl 2-cyano-5-ethyl-4-formylbenzoate

C13H13NO3 — CID 134614950

IUPACethyl 2-cyano-5-ethyl-4-formylbenzoate
SMILESCCOC(=O)c1cc(CC)c(C=O)cc1C#N
InChIInChI=1S/C13H13NO3/c1-3-9-6-12(13(16)17-4-2)10(7-14)5-11(9)8-15/h5-6,8H,3-4H2,1-2H3
InChIKeyCCSKTTUUBMCHNT-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-cyano-5-ethyl-4-formylbenzoate

ethyl 2-cyano-5-ethyl-4-formylbenzoate (PubChem CID 134614950) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 2-cyano-5-ethyl-4-formylbenzoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-ethyl-4-formylbenzoate
PubChem CID134614950
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-cyano-5-ethyl-4-formylbenzoate
SMILESCCOC(=O)c1cc(CC)c(C=O)cc1C#N
InChIInChI=1S/C13H13NO3/c1-3-9-6-12(13(16)17-4-2)10(7-14)5-11(9)8-15/h5-6,8H,3-4H2,1-2H3
InChIKeyCCSKTTUUBMCHNT-UHFFFAOYSA-N
XLogP2.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
methyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134613935
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249
ethyl 2-cyano-5-formyl-4-sulfanylbenzoate
CID 134641656
ethyl 5-chloro-4-cyano-2-formylbenzoate
CID 134650936
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 4-cyano-2-formyl-5-methoxybenzoate
CID 134643526
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 2-cyano-5-ethyl-4-(trifluoromethyl)benzoate
CID 134643658
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-ethyl-4-formylbenzoate?
The IUPAC name of ethyl 2-cyano-5-ethyl-4-formylbenzoate (CID 134614950) is ethyl 2-cyano-5-ethyl-4-formylbenzoate.
What is the SMILES notation for ethyl 2-cyano-5-ethyl-4-formylbenzoate?
The canonical SMILES for ethyl 2-cyano-5-ethyl-4-formylbenzoate is CCOC(=O)c1cc(CC)c(C=O)cc1C#N.
What is the InChIKey of ethyl 2-cyano-5-ethyl-4-formylbenzoate?
The InChIKey is CCSKTTUUBMCHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-9-6-12(13(16)17-4-2)10(7-14)5-11(9)8-15/h5-6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-cyano-5-ethyl-4-formylbenzoate?
ethyl 2-cyano-5-ethyl-4-formylbenzoate has a molecular weight of 231.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-ethyl-4-formylbenzoate is sourced from PubChem (CID 134614950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).