methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate

C13H15NO2 — CID 18684740

IUPACmethyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate
SMILES[C-]#[N+]c1cc(C)c(CC(=O)OC)c(CC)c1
InChIInChI=1S/C13H15NO2/c1-5-10-7-11(14-3)6-9(2)12(10)8-13(15)16-4/h6-7H,5,8H2,1-2,4H3
InChIKeyBSEVSOKOEIEVSR-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.82
Rot. Bonds3

About methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate

methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate (PubChem CID 18684740) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate
PubChem CID18684740
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate
SMILES[C-]#[N+]c1cc(C)c(CC(=O)OC)c(CC)c1
InChIInChI=1S/C13H15NO2/c1-5-10-7-11(14-3)6-9(2)12(10)8-13(15)16-4/h6-7H,5,8H2,1-2,4H3
InChIKeyBSEVSOKOEIEVSR-UHFFFAOYSA-N
XLogP2.82
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-ethyl-6-methyl-4-prop-1-enylphenyl)acetate
CID 167286299
methyl 2-(2-ethyl-6-methoxy-4-methylphenyl)acetate
CID 59302016
methyl 2-(2-bromo-6-ethyl-4-methylphenyl)acetate
CID 58892842
methyl 2-(2-hydroxy-4,6-dimethylphenyl)acetate
CID 131029302
1-(4-isocyano-2,6-dimethylphenyl)-3-pyridin-1-ium-1-ylpropan-2-one;yttrium
CID 160919560
methyl 2-(2-chloro-6-ethyl-4-iodophenyl)acetate
CID 86229799
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
methyl 2-[2-chloro-4-(chloromethyl)-6-methylphenyl]acetate
CID 171015797
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-(2-chloro-4-formyl-6-methylphenyl)acetate
CID 171021659
methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate?
The IUPAC name of methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate (CID 18684740) is methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate?
The canonical SMILES for methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate is [C-]#[N+]c1cc(C)c(CC(=O)OC)c(CC)c1.
What is the InChIKey of methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate?
The InChIKey is BSEVSOKOEIEVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-5-10-7-11(14-3)6-9(2)12(10)8-13(15)16-4/h6-7H,5,8H2,1-2,4H3.
What are the key properties of methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate?
methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate has a molecular weight of 217.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethyl-4-isocyano-6-methylphenyl)acetate is sourced from PubChem (CID 18684740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).