3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile

C20H19N3O3 — CID 159267506

IUPAC3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile
SMILESCOc1cnc2c(c1)CCCC2=O.N#Cc1ccc2c(n1)C(=O)CCC2
InChIInChI=1S/C10H8N2O.C10H11NO2/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8;1-13-8-5-7-3-2-4-9(12)10(7)11-6-8/h4-5H,1-3H2;5-6H,2-4H2,1H3
InChIKeyKXHFXMRJFQOFIL-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.08
Rot. Bonds1

About 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile

3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile (PubChem CID 159267506) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile.

Molecular Properties

Compound Name3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile
PubChem CID159267506
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile
SMILESCOc1cnc2c(c1)CCCC2=O.N#Cc1ccc2c(n1)C(=O)CCC2
InChIInChI=1S/C10H8N2O.C10H11NO2/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8;1-13-8-5-7-3-2-4-9(12)10(7)11-6-8/h4-5H,1-3H2;5-6H,2-4H2,1H3
InChIKeyKXHFXMRJFQOFIL-UHFFFAOYSA-N
XLogP3.08
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile?
The IUPAC name of 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile (CID 159267506) is 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile.
What is the SMILES notation for 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile?
The canonical SMILES for 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile is COc1cnc2c(c1)CCCC2=O.N#Cc1ccc2c(n1)C(=O)CCC2.
What is the InChIKey of 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile?
The InChIKey is KXHFXMRJFQOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O.C10H11NO2/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8;1-13-8-5-7-3-2-4-9(12)10(7)11-6-8/h4-5H,1-3H2;5-6H,2-4H2,1H3.
What are the key properties of 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile?
3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6,7-dihydro-5H-quinolin-8-one;8-oxo-6,7-dihydro-5H-quinoline-2-carbonitrile is sourced from PubChem (CID 159267506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).