1-quinolin-3-ylethanone

C11H9NO — CID 5325612

IUPAC1-quinolin-3-ylethanone
SMILESCC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C11H9NO/c1-8(13)10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3
InChIKeyVMZYRGLKJCRGST-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.44
Rot. Bonds1

About 1-quinolin-3-ylethanone

1-quinolin-3-ylethanone (PubChem CID 5325612) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-quinolin-3-ylethanone.

Molecular Properties

Compound Name1-quinolin-3-ylethanone
PubChem CID5325612
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name1-quinolin-3-ylethanone
SMILESCC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C11H9NO/c1-8(13)10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3
InChIKeyVMZYRGLKJCRGST-UHFFFAOYSA-N
XLogP2.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-3-ylethanone?
The IUPAC name of 1-quinolin-3-ylethanone (CID 5325612) is 1-quinolin-3-ylethanone.
What is the SMILES notation for 1-quinolin-3-ylethanone?
The canonical SMILES for 1-quinolin-3-ylethanone is CC(=O)c1cnc2ccccc2c1.
What is the InChIKey of 1-quinolin-3-ylethanone?
The InChIKey is VMZYRGLKJCRGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-8(13)10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3.
What are the key properties of 1-quinolin-3-ylethanone?
1-quinolin-3-ylethanone has a molecular weight of 171.20 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-3-ylethanone is sourced from PubChem (CID 5325612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).