3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile

C19H16N2O — CID 69277469

IUPAC3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile
SMILESCC(CO)c1ccc(-c2cc3ccccc3nc2C#N)cc1
InChIInChI=1S/C19H16N2O/c1-13(12-22)14-6-8-15(9-7-14)17-10-16-4-2-3-5-18(16)21-19(17)11-20/h2-10,13,22H,12H2,1H3
InChIKeyVVMXAISYQIHTBT-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.87
Rot. Bonds3

About 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile

3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile (PubChem CID 69277469) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile
PubChem CID69277469
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile
SMILESCC(CO)c1ccc(-c2cc3ccccc3nc2C#N)cc1
InChIInChI=1S/C19H16N2O/c1-13(12-22)14-6-8-15(9-7-14)17-10-16-4-2-3-5-18(16)21-19(17)11-20/h2-10,13,22H,12H2,1H3
InChIKeyVVMXAISYQIHTBT-UHFFFAOYSA-N
XLogP3.87
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile?
The IUPAC name of 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile (CID 69277469) is 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile.
What is the SMILES notation for 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile?
The canonical SMILES for 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile is CC(CO)c1ccc(-c2cc3ccccc3nc2C#N)cc1.
What is the InChIKey of 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile?
The InChIKey is VVMXAISYQIHTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-13(12-22)14-6-8-15(9-7-14)17-10-16-4-2-3-5-18(16)21-19(17)11-20/h2-10,13,22H,12H2,1H3.
What are the key properties of 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile?
3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxypropan-2-yl)phenyl]quinoline-2-carbonitrile is sourced from PubChem (CID 69277469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).