(6-cyano-2-methyl-3H-inden-1-yl) acetate

C13H11NO2 — CID 70629462

IUPAC(6-cyano-2-methyl-3H-inden-1-yl) acetate
SMILESCC(=O)OC1=C(C)Cc2ccc(C#N)cc21
InChIInChI=1S/C13H11NO2/c1-8-5-11-4-3-10(7-14)6-12(11)13(8)16-9(2)15/h3-4,6H,5H2,1-2H3
InChIKeyRWVTYMQLCOIILM-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.41
Rot. Bonds1

About (6-cyano-2-methyl-3H-inden-1-yl) acetate

(6-cyano-2-methyl-3H-inden-1-yl) acetate (PubChem CID 70629462) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (6-cyano-2-methyl-3H-inden-1-yl) acetate.

Molecular Properties

Compound Name(6-cyano-2-methyl-3H-inden-1-yl) acetate
PubChem CID70629462
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(6-cyano-2-methyl-3H-inden-1-yl) acetate
SMILESCC(=O)OC1=C(C)Cc2ccc(C#N)cc21
InChIInChI=1S/C13H11NO2/c1-8-5-11-4-3-10(7-14)6-12(11)13(8)16-9(2)15/h3-4,6H,5H2,1-2H3
InChIKeyRWVTYMQLCOIILM-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-cyano-2-methyl-3H-inden-1-yl) acetate?
The IUPAC name of (6-cyano-2-methyl-3H-inden-1-yl) acetate (CID 70629462) is (6-cyano-2-methyl-3H-inden-1-yl) acetate.
What is the SMILES notation for (6-cyano-2-methyl-3H-inden-1-yl) acetate?
The canonical SMILES for (6-cyano-2-methyl-3H-inden-1-yl) acetate is CC(=O)OC1=C(C)Cc2ccc(C#N)cc21.
What is the InChIKey of (6-cyano-2-methyl-3H-inden-1-yl) acetate?
The InChIKey is RWVTYMQLCOIILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-8-5-11-4-3-10(7-14)6-12(11)13(8)16-9(2)15/h3-4,6H,5H2,1-2H3.
What are the key properties of (6-cyano-2-methyl-3H-inden-1-yl) acetate?
(6-cyano-2-methyl-3H-inden-1-yl) acetate has a molecular weight of 213.24 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-2-methyl-3H-inden-1-yl) acetate is sourced from PubChem (CID 70629462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).