methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate

C14H15NO2 — CID 154430640

IUPACmethyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CCc2cc(C#N)ccc21
InChIInChI=1S/C14H15NO2/c1-14(8-13(16)17-2)6-5-11-7-10(9-15)3-4-12(11)14/h3-4,7H,5-6,8H2,1-2H3/t14-/m1/s1
InChIKeyYYHYJCJEAAIHGG-CQSZACIVSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate

methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate (PubChem CID 154430640) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
PubChem CID154430640
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CCc2cc(C#N)ccc21
InChIInChI=1S/C14H15NO2/c1-14(8-13(16)17-2)6-5-11-7-10(9-15)3-4-12(11)14/h3-4,7H,5-6,8H2,1-2H3/t14-/m1/s1
InChIKeyYYHYJCJEAAIHGG-CQSZACIVSA-N
XLogP2.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate (CID 154430640) is methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate is COC(=O)C[C@@]1(C)CCc2cc(C#N)ccc21.
What is the InChIKey of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
The InChIKey is YYHYJCJEAAIHGG-CQSZACIVSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(8-13(16)17-2)6-5-11-7-10(9-15)3-4-12(11)14/h3-4,7H,5-6,8H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate?
methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-5-cyano-1-methyl-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 154430640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).