methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate

C13H14N2O3 — CID 125468662

IUPACmethyl 2-acetamido-3-cyano-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C#N)c1NC(C)=O
InChIInChI=1S/C13H14N2O3/c1-7-5-10(13(17)18-4)12(15-9(3)16)11(6-14)8(7)2/h5H,1-4H3,(H,15,16)
InChIKeyVZJNYYJSXIXCNC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.92
Rot. Bonds2

About methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate

methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate (PubChem CID 125468662) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-cyano-4,5-dimethylbenzoate
PubChem CID125468662
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-acetamido-3-cyano-4,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(C)c(C#N)c1NC(C)=O
InChIInChI=1S/C13H14N2O3/c1-7-5-10(13(17)18-4)12(15-9(3)16)11(6-14)8(7)2/h5H,1-4H3,(H,15,16)
InChIKeyVZJNYYJSXIXCNC-UHFFFAOYSA-N
XLogP1.92
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetyl-2-cyano-3,4-dimethylphenyl)-2,2,2-trichloroacetamide
CID 71325366
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 3,5-dicyano-2-methyl-4-propan-2-ylbenzoate
CID 175395313
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-cyano-5-formyl-3-methylbenzoate
CID 131263079
N-(4-cyano-3,5-dimethylphenyl)acetamide
CID 171976448
methyl 2-cyano-3-methyl-5-nitrobenzoate
CID 134648110
methyl 3-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134646941
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
methyl 3-acetyl-2-hydroxy-4,5-dimethylbenzoate
CID 165349168

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate?
The IUPAC name of methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate (CID 125468662) is methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate?
The canonical SMILES for methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)c(C#N)c1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate?
The InChIKey is VZJNYYJSXIXCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7-5-10(13(17)18-4)12(15-9(3)16)11(6-14)8(7)2/h5H,1-4H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate?
methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate has a molecular weight of 246.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-cyano-4,5-dimethylbenzoate is sourced from PubChem (CID 125468662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).