(3,3-dimethyl-4H-quinolin-4-yl) acetate

C13H15NO2 — CID 57308916

IUPAC(3,3-dimethyl-4H-quinolin-4-yl) acetate
SMILESCC(=O)OC1c2ccccc2N=CC1(C)C
InChIInChI=1S/C13H15NO2/c1-9(15)16-12-10-6-4-5-7-11(10)14-8-13(12,2)3/h4-8,12H,1-3H3
InChIKeyUHXCDQHKXFHPET-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.03
Rot. Bonds1

About (3,3-dimethyl-4H-quinolin-4-yl) acetate

(3,3-dimethyl-4H-quinolin-4-yl) acetate (PubChem CID 57308916) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3,3-dimethyl-4H-quinolin-4-yl) acetate.

Molecular Properties

Compound Name(3,3-dimethyl-4H-quinolin-4-yl) acetate
PubChem CID57308916
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3,3-dimethyl-4H-quinolin-4-yl) acetate
SMILESCC(=O)OC1c2ccccc2N=CC1(C)C
InChIInChI=1S/C13H15NO2/c1-9(15)16-12-10-6-4-5-7-11(10)14-8-13(12,2)3/h4-8,12H,1-3H3
InChIKeyUHXCDQHKXFHPET-UHFFFAOYSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-4H-quinolin-4-yl) acetate?
The IUPAC name of (3,3-dimethyl-4H-quinolin-4-yl) acetate (CID 57308916) is (3,3-dimethyl-4H-quinolin-4-yl) acetate.
What is the SMILES notation for (3,3-dimethyl-4H-quinolin-4-yl) acetate?
The canonical SMILES for (3,3-dimethyl-4H-quinolin-4-yl) acetate is CC(=O)OC1c2ccccc2N=CC1(C)C.
What is the InChIKey of (3,3-dimethyl-4H-quinolin-4-yl) acetate?
The InChIKey is UHXCDQHKXFHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(15)16-12-10-6-4-5-7-11(10)14-8-13(12,2)3/h4-8,12H,1-3H3.
What are the key properties of (3,3-dimethyl-4H-quinolin-4-yl) acetate?
(3,3-dimethyl-4H-quinolin-4-yl) acetate has a molecular weight of 217.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-4H-quinolin-4-yl) acetate is sourced from PubChem (CID 57308916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).