ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate

C12H10BrNO3 — CID 146675915

IUPACethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
SMILESCCOC(=O)Cc1c(C=O)ccc(C#N)c1Br
InChIInChI=1S/C12H10BrNO3/c1-2-17-11(16)5-10-9(7-15)4-3-8(6-14)12(10)13/h3-4,7H,2,5H2,1H3
InChIKeyBYOCDMYCBHRAKD-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.24
Rot. Bonds4

About ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate

ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate (PubChem CID 146675915) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
PubChem CID146675915
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Nameethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
SMILESCCOC(=O)Cc1c(C=O)ccc(C#N)c1Br
InChIInChI=1S/C12H10BrNO3/c1-2-17-11(16)5-10-9(7-15)4-3-8(6-14)12(10)13/h3-4,7H,2,5H2,1H3
InChIKeyBYOCDMYCBHRAKD-UHFFFAOYSA-N
XLogP2.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.24
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-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
2-(2-bromo-3-cyano-6-formylphenyl)acetic acid
CID 119021513
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-(4-chloro-2-cyano-6-formylphenyl)acetate
CID 134652623
ethyl 2-(2-bromo-6-chloro-3-formylphenyl)acetate
CID 171006746
ethyl 2-(2-cyano-6-fluoro-3-formylphenyl)acetate
CID 134654383
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate (CID 146675915) is ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate is CCOC(=O)Cc1c(C=O)ccc(C#N)c1Br.
What is the InChIKey of ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate?
The InChIKey is BYOCDMYCBHRAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-2-17-11(16)5-10-9(7-15)4-3-8(6-14)12(10)13/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate?
ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate has a molecular weight of 296.12 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate is sourced from PubChem (CID 146675915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).