1-quinolin-2-ylethanone

C44H36N4O4 — CID 139072657

IUPAC1-quinolin-2-ylethanone
SMILESCC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1
InChIInChI=1S/4C11H9NO/c4*1-8(13)10-7-6-9-4-2-3-5-11(9)12-10/h4*2-7H,1H3
InChIKeyPYOBWVKPUXFCDX-UHFFFAOYSA-N
MW684.80 g/mol
LogP9.75
Rot. Bonds4

About 1-quinolin-2-ylethanone

1-quinolin-2-ylethanone (PubChem CID 139072657) has the molecular formula C44H36N4O4 and a molecular weight of 684.80 g/mol. Its IUPAC name is 1-quinolin-2-ylethanone.

Molecular Properties

Compound Name1-quinolin-2-ylethanone
PubChem CID139072657
Molecular FormulaC44H36N4O4
Molecular Weight684.80 g/mol
Exact Mass684.27
IUPAC Name1-quinolin-2-ylethanone
SMILESCC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1
InChIInChI=1S/4C11H9NO/c4*1-8(13)10-7-6-9-4-2-3-5-11(9)12-10/h4*2-7H,1H3
InChIKeyPYOBWVKPUXFCDX-UHFFFAOYSA-N
XLogP9.75
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-quinolin-2-ylethanone?
The IUPAC name of 1-quinolin-2-ylethanone (CID 139072657) is 1-quinolin-2-ylethanone.
What is the SMILES notation for 1-quinolin-2-ylethanone?
The canonical SMILES for 1-quinolin-2-ylethanone is CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.CC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 1-quinolin-2-ylethanone?
The InChIKey is PYOBWVKPUXFCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H9NO/c4*1-8(13)10-7-6-9-4-2-3-5-11(9)12-10/h4*2-7H,1H3.
What are the key properties of 1-quinolin-2-ylethanone?
1-quinolin-2-ylethanone has a molecular weight of 684.80 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-2-ylethanone is sourced from PubChem (CID 139072657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).