6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile

C15H16N2O2 — CID 82245502

IUPAC6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile
SMILESCCCCOc1ccc2[nH]c(C)c(C#N)c(=O)c2c1
InChIInChI=1S/C15H16N2O2/c1-3-4-7-19-11-5-6-14-12(8-11)15(18)13(9-16)10(2)17-14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyXYHATQARPNYAMZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.89
Rot. Bonds4

About 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile

6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile (PubChem CID 82245502) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile
PubChem CID82245502
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile
SMILESCCCCOc1ccc2[nH]c(C)c(C#N)c(=O)c2c1
InChIInChI=1S/C15H16N2O2/c1-3-4-7-19-11-5-6-14-12(8-11)15(18)13(9-16)10(2)17-14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyXYHATQARPNYAMZ-UHFFFAOYSA-N
XLogP2.89
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
CID 3433637
6-methoxy-4-oxo-1H-quinoline-2,3-dicarbonitrile
CID 110272546
2-octoxy-10H-acridin-9-one
CID 611041
2,7-bis[2-(propylamino)ethoxy]-10H-acridin-9-one
CID 57439648
2,7-bis[2-(dipropylamino)ethoxy]-10H-acridin-9-one
CID 57439654
3-ethyl-2-methyl-6-(2,2,2-trifluoroethoxy)-1H-quinolin-4-one
CID 60999159
2,7-diethoxy-10H-acridin-9-one
CID 163923657
6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 4048580
2,6-bis[3-(methylamino)propoxy]-10H-acridin-9-one
CID 57439669
6-ethoxy-2-methyl-4-oxo-1H-quinoline-3-carbaldehyde
CID 12594754
2,6-bis[3-(ethylamino)propoxy]-10H-acridin-9-one
CID 57439670
3-[[butyl(methyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240325

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile?
The IUPAC name of 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile (CID 82245502) is 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile?
The canonical SMILES for 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile is CCCCOc1ccc2[nH]c(C)c(C#N)c(=O)c2c1.
What is the InChIKey of 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile?
The InChIKey is XYHATQARPNYAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-4-7-19-11-5-6-14-12(8-11)15(18)13(9-16)10(2)17-14/h5-6,8H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile?
6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 82245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).