1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane

C16H22ClNO — CID 145100287

IUPAC1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane
SMILESCC.CC.CC(=O)c1c(Cl)ccc2cc(C)cnc12
InChIInChI=1S/C12H10ClNO.2C2H6/c1-7-5-9-3-4-10(13)11(8(2)15)12(9)14-6-7;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyAVBUQAHMMXZQRM-UHFFFAOYSA-N
MW279.81 g/mol
LogP5.45
Rot. Bonds1

About 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane

1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane (PubChem CID 145100287) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane.

Molecular Properties

Compound Name1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane
PubChem CID145100287
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane
SMILESCC.CC.CC(=O)c1c(Cl)ccc2cc(C)cnc12
InChIInChI=1S/C12H10ClNO.2C2H6/c1-7-5-9-3-4-10(13)11(8(2)15)12(9)14-6-7;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyAVBUQAHMMXZQRM-UHFFFAOYSA-N
XLogP5.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane?
The IUPAC name of 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane (CID 145100287) is 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane.
What is the SMILES notation for 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane?
The canonical SMILES for 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane is CC.CC.CC(=O)c1c(Cl)ccc2cc(C)cnc12.
What is the InChIKey of 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane?
The InChIKey is AVBUQAHMMXZQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO.2C2H6/c1-7-5-9-3-4-10(13)11(8(2)15)12(9)14-6-7;2*1-2/h3-6H,1-2H3;2*1-2H3.
What are the key properties of 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane?
1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane has a molecular weight of 279.81 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3-methylquinolin-8-yl)ethanone;ethane is sourced from PubChem (CID 145100287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).