ethyl 3-bromo-2-cyano-4-formylbenzoate

C11H8BrNO3 — CID 134651736

IUPACethyl 3-bromo-2-cyano-4-formylbenzoate
SMILESCCOC(=O)c1ccc(C=O)c(Br)c1C#N
InChIInChI=1S/C11H8BrNO3/c1-2-16-11(15)8-4-3-7(6-14)10(12)9(8)5-13/h3-4,6H,2H2,1H3
InChIKeyGJRBOISCGZIVHF-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.31
Rot. Bonds3

About ethyl 3-bromo-2-cyano-4-formylbenzoate

ethyl 3-bromo-2-cyano-4-formylbenzoate (PubChem CID 134651736) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is ethyl 3-bromo-2-cyano-4-formylbenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-cyano-4-formylbenzoate
PubChem CID134651736
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Nameethyl 3-bromo-2-cyano-4-formylbenzoate
SMILESCCOC(=O)c1ccc(C=O)c(Br)c1C#N
InChIInChI=1S/C11H8BrNO3/c1-2-16-11(15)8-4-3-7(6-14)10(12)9(8)5-13/h3-4,6H,2H2,1H3
InChIKeyGJRBOISCGZIVHF-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

methyl 3-bromo-2-cyano-4-formylbenzoate
CID 131497506
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018
ethyl 3-cyano-4-ethyl-2-formylbenzoate
CID 134614672
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 2-(bromomethyl)-3-cyano-4-fluorobenzoate
CID 131396832
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 3-bromo-4-cyano-2-ethylbenzoate
CID 134650254
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-cyano-4-formylbenzoate?
The IUPAC name of ethyl 3-bromo-2-cyano-4-formylbenzoate (CID 134651736) is ethyl 3-bromo-2-cyano-4-formylbenzoate.
What is the SMILES notation for ethyl 3-bromo-2-cyano-4-formylbenzoate?
The canonical SMILES for ethyl 3-bromo-2-cyano-4-formylbenzoate is CCOC(=O)c1ccc(C=O)c(Br)c1C#N.
What is the InChIKey of ethyl 3-bromo-2-cyano-4-formylbenzoate?
The InChIKey is GJRBOISCGZIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-2-16-11(15)8-4-3-7(6-14)10(12)9(8)5-13/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 3-bromo-2-cyano-4-formylbenzoate?
ethyl 3-bromo-2-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 3-bromo-2-cyano-4-formylbenzoate is sourced from PubChem (CID 134651736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).