methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate

C12H13NO4 — CID 121013498

IUPACmethyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
SMILESCOC(=O)C(C#N)c1cc(OC)cc(OC)c1
InChIInChI=1S/C12H13NO4/c1-15-9-4-8(5-10(6-9)16-2)11(7-13)12(14)17-3/h4-6,11H,1-3H3
InChIKeyMRGYDKHBCNCRSV-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate

methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate (PubChem CID 121013498) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
PubChem CID121013498
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
SMILESCOC(=O)C(C#N)c1cc(OC)cc(OC)c1
InChIInChI=1S/C12H13NO4/c1-15-9-4-8(5-10(6-9)16-2)11(7-13)12(14)17-3/h4-6,11H,1-3H3
InChIKeyMRGYDKHBCNCRSV-UHFFFAOYSA-N
XLogP1.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
methyl 3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171864351
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
methyl 3-(3,5-dimethoxyphenyl)-3-hydroxy-2-methylpropanoate
CID 55071502
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
1,3,5-trimethoxybenzene;urea
CID 174919725
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate?
The IUPAC name of methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate (CID 121013498) is methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate?
The canonical SMILES for methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate is COC(=O)C(C#N)c1cc(OC)cc(OC)c1.
What is the InChIKey of methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate?
The InChIKey is MRGYDKHBCNCRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-15-9-4-8(5-10(6-9)16-2)11(7-13)12(14)17-3/h4-6,11H,1-3H3.
What are the key properties of methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate?
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate has a molecular weight of 235.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate is sourced from PubChem (CID 121013498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).