ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate

C12H12BrNO3 — CID 134652638

IUPACethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)cc(Br)c1C#N
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)5-8-4-9(16-2)6-11(13)10(8)7-14/h4,6H,3,5H2,1-2H3
InChIKeyMYOMDCIEHCXDTD-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate

ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate (PubChem CID 134652638) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
PubChem CID134652638
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)cc(Br)c1C#N
InChIInChI=1S/C12H12BrNO3/c1-3-17-12(15)5-8-4-9(16-2)6-11(13)10(8)7-14/h4,6H,3,5H2,1-2H3
InChIKeyMYOMDCIEHCXDTD-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-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
ethyl 2-(3-bromo-2-formyl-5-methoxyphenyl)acetate
CID 171010052
ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
CID 134638501
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 134653931
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
methyl 2-[3-bromo-2-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638904
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate (CID 134652638) is ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate is CCOC(=O)Cc1cc(OC)cc(Br)c1C#N.
What is the InChIKey of ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate?
The InChIKey is MYOMDCIEHCXDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-17-12(15)5-8-4-9(16-2)6-11(13)10(8)7-14/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate?
ethyl 2-(3-bromo-2-cyano-5-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-(3-bromo-2-cyano-5-methoxyphenyl)acetate is sourced from PubChem (CID 134652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).