methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate

C12H13NO3 — CID 82114134

IUPACmethyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
SMILESCOC(=O)C(C#N)c1ccc(OC)c(C)c1
InChIInChI=1S/C12H13NO3/c1-8-6-9(4-5-11(8)15-2)10(7-13)12(14)16-3/h4-6,10H,1-3H3
InChIKeyOCAFMRNHHQAYJA-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate

methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate (PubChem CID 82114134) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
PubChem CID82114134
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
SMILESCOC(=O)C(C#N)c1ccc(OC)c(C)c1
InChIInChI=1S/C12H13NO3/c1-8-6-9(4-5-11(8)15-2)10(7-13)12(14)16-3/h4-6,10H,1-3H3
InChIKeyOCAFMRNHHQAYJA-UHFFFAOYSA-N
XLogP1.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
methyl (2R)-2-amino-2-(4-methoxy-3-methylphenyl)acetate;hydrochloride
CID 171233347
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
methyl (2S)-2-amino-3-methoxy-3-(4-methoxy-3-methylphenyl)propanoate
CID 155019850
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(4-methoxy-3-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 55039856
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate?
The IUPAC name of methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate (CID 82114134) is methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate?
The canonical SMILES for methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate is COC(=O)C(C#N)c1ccc(OC)c(C)c1.
What is the InChIKey of methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate?
The InChIKey is OCAFMRNHHQAYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-6-9(4-5-11(8)15-2)10(7-13)12(14)16-3/h4-6,10H,1-3H3.
What are the key properties of methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate?
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate is sourced from PubChem (CID 82114134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).