ethyl 2-bromo-6-cyano-4-formylbenzoate

C11H8BrNO3 — CID 121227738

IUPACethyl 2-bromo-6-cyano-4-formylbenzoate
SMILESCCOC(=O)c1c(Br)cc(C=O)cc1C#N
InChIInChI=1S/C11H8BrNO3/c1-2-16-11(15)10-8(5-13)3-7(6-14)4-9(10)12/h3-4,6H,2H2,1H3
InChIKeyPUBFQFGGEDGXOZ-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.31
Rot. Bonds3

About ethyl 2-bromo-6-cyano-4-formylbenzoate

ethyl 2-bromo-6-cyano-4-formylbenzoate (PubChem CID 121227738) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is ethyl 2-bromo-6-cyano-4-formylbenzoate.

Molecular Properties

Compound Nameethyl 2-bromo-6-cyano-4-formylbenzoate
PubChem CID121227738
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Nameethyl 2-bromo-6-cyano-4-formylbenzoate
SMILESCCOC(=O)c1c(Br)cc(C=O)cc1C#N
InChIInChI=1S/C11H8BrNO3/c1-2-16-11(15)10-8(5-13)3-7(6-14)4-9(10)12/h3-4,6H,2H2,1H3
InChIKeyPUBFQFGGEDGXOZ-UHFFFAOYSA-N
XLogP2.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.31
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-chloro-6-cyano-4-formylbenzoate
CID 134650417
ethyl 2-bromo-6-cyano-4-hydroxybenzoate
CID 121227782
ethyl 2-bromo-4-chloro-6-cyanobenzoate
CID 131580896
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
ethyl 2-bromo-4-(chloromethyl)-6-cyanobenzoate
CID 131281418
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
CID 134650607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-6-cyano-4-formylbenzoate?
The IUPAC name of ethyl 2-bromo-6-cyano-4-formylbenzoate (CID 121227738) is ethyl 2-bromo-6-cyano-4-formylbenzoate.
What is the SMILES notation for ethyl 2-bromo-6-cyano-4-formylbenzoate?
The canonical SMILES for ethyl 2-bromo-6-cyano-4-formylbenzoate is CCOC(=O)c1c(Br)cc(C=O)cc1C#N.
What is the InChIKey of ethyl 2-bromo-6-cyano-4-formylbenzoate?
The InChIKey is PUBFQFGGEDGXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-2-16-11(15)10-8(5-13)3-7(6-14)4-9(10)12/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 2-bromo-6-cyano-4-formylbenzoate?
ethyl 2-bromo-6-cyano-4-formylbenzoate has a molecular weight of 282.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-6-cyano-4-formylbenzoate is sourced from PubChem (CID 121227738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).