methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate

C12H12BrNO3 — CID 126586337

IUPACmethyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate
SMILESCOC(=O)CCc1cc(Br)cc(C#N)c1OC
InChIInChI=1S/C12H12BrNO3/c1-16-11(15)4-3-8-5-10(13)6-9(7-14)12(8)17-2/h5-6H,3-4H2,1-2H3
InChIKeyZBSMCKDEJYISHQ-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.43
Rot. Bonds4

About methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate

methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate (PubChem CID 126586337) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate
PubChem CID126586337
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate
SMILESCOC(=O)CCc1cc(Br)cc(C#N)c1OC
InChIInChI=1S/C12H12BrNO3/c1-16-11(15)4-3-8-5-10(13)6-9(7-14)12(8)17-2/h5-6H,3-4H2,1-2H3
InChIKeyZBSMCKDEJYISHQ-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

methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149
methyl 3-(2-cyano-5-fluorophenyl)propanoate
CID 165345425
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 3-(5-bromo-4-cyano-3-pyridinyl)propanoate
CID 25213091
5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 2-(5-bromo-4-cyano-2-hydroxyphenyl)acetate
CID 131576437
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
methyl 2-(4-cyano-3-methoxy-2-methylphenyl)acetate
CID 77230692

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate (CID 126586337) is methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate is COC(=O)CCc1cc(Br)cc(C#N)c1OC.
What is the InChIKey of methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate?
The InChIKey is ZBSMCKDEJYISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-16-11(15)4-3-8-5-10(13)6-9(7-14)12(8)17-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate?
methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate 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 methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate is sourced from PubChem (CID 126586337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).