ethyl 5-bromo-3-cyano-2-formylbenzoate

C11H8BrNO3 — CID 121227749

IUPACethyl 5-bromo-3-cyano-2-formylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(C#N)c1C=O
InChIInChI=1S/C11H8BrNO3/c1-2-16-11(15)9-4-8(12)3-7(5-13)10(9)6-14/h3-4,6H,2H2,1H3
InChIKeyMCFXDMAAUBIPIU-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.31
Rot. Bonds3

About ethyl 5-bromo-3-cyano-2-formylbenzoate

ethyl 5-bromo-3-cyano-2-formylbenzoate (PubChem CID 121227749) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is ethyl 5-bromo-3-cyano-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-3-cyano-2-formylbenzoate
PubChem CID121227749
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Nameethyl 5-bromo-3-cyano-2-formylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(C#N)c1C=O
InChIInChI=1S/C11H8BrNO3/c1-2-16-11(15)9-4-8(12)3-7(5-13)10(9)6-14/h3-4,6H,2H2,1H3
InChIKeyMCFXDMAAUBIPIU-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 3-cyano-2-formyl-5-methoxybenzoate
CID 134643556
ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
CID 134642303
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
ethyl 3-chloro-5-cyano-2-formylbenzoate
CID 134650924
ethyl 4-cyano-2-formyl-3-sulfanylbenzoate
CID 134644120
ethyl 2-cyano-4-formyl-5-methylbenzoate
CID 134632192
ethyl 5-cyano-2-formyl-4-methylbenzoate
CID 134633597
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 2-cyano-5-ethyl-4-formylbenzoate
CID 134614950
ethyl 4-cyano-2-ethyl-5-formylbenzoate
CID 134614480
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 5-cyano-4-ethyl-2-formylbenzoate
CID 134614249

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-cyano-2-formylbenzoate?
The IUPAC name of ethyl 5-bromo-3-cyano-2-formylbenzoate (CID 121227749) is ethyl 5-bromo-3-cyano-2-formylbenzoate.
What is the SMILES notation for ethyl 5-bromo-3-cyano-2-formylbenzoate?
The canonical SMILES for ethyl 5-bromo-3-cyano-2-formylbenzoate is CCOC(=O)c1cc(Br)cc(C#N)c1C=O.
What is the InChIKey of ethyl 5-bromo-3-cyano-2-formylbenzoate?
The InChIKey is MCFXDMAAUBIPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-2-16-11(15)9-4-8(12)3-7(5-13)10(9)6-14/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 5-bromo-3-cyano-2-formylbenzoate?
ethyl 5-bromo-3-cyano-2-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 5-bromo-3-cyano-2-formylbenzoate is sourced from PubChem (CID 121227749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).