ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate

C12H12BrNO3 — CID 134652635

IUPACethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1c(Br)cc(C#N)cc1OC
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)6-9-10(13)4-8(7-14)5-11(9)16-2/h4-5H,3,6H2,1-2H3
InChIKeyIDQRXXLJVRBGAO-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate

ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate (PubChem CID 134652635) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate
PubChem CID134652635
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1c(Br)cc(C#N)cc1OC
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)6-9-10(13)4-8(7-14)5-11(9)16-2/h4-5H,3,6H2,1-2H3
InChIKeyIDQRXXLJVRBGAO-UHFFFAOYSA-N
XLogP2.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-cyano-2-hydroxy-6-methoxyphenyl)acetate
CID 134654711
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
CID 134655167
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
4-(aminomethyl)-3-bromo-5-methoxybenzonitrile
CID 171014130
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 5-cyano-2-ethyl-3-methoxybenzoate
CID 134614308
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638
ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134670859
ethyl 2-[4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)phenyl]acetate
CID 134653867
ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate (CID 134652635) is ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate is CCOC(=O)Cc1c(Br)cc(C#N)cc1OC.
What is the InChIKey of ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate?
The InChIKey is IDQRXXLJVRBGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-17-12(15)6-9-10(13)4-8(7-14)5-11(9)16-2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate?
ethyl 2-(2-bromo-4-cyano-6-methoxyphenyl)acetate has a molecular weight of 298.14 g/mol, XLogP of 2.43, 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-4-cyano-6-methoxyphenyl)acetate is sourced from PubChem (CID 134652635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).