3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile

C15H19NO2 — CID 79133030

IUPAC3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
SMILESCC(C)CC(O)C1(C#N)COc2ccccc2C1
InChIInChI=1S/C15H19NO2/c1-11(2)7-14(17)15(9-16)8-12-5-3-4-6-13(12)18-10-15/h3-6,11,14,17H,7-8,10H2,1-2H3
InChIKeyQWJNSSRNLPCJGO-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.54
Rot. Bonds3

About 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile

3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile (PubChem CID 79133030) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
PubChem CID79133030
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile
SMILESCC(C)CC(O)C1(C#N)COc2ccccc2C1
InChIInChI=1S/C15H19NO2/c1-11(2)7-14(17)15(9-16)8-12-5-3-4-6-13(12)18-10-15/h3-6,11,14,17H,7-8,10H2,1-2H3
InChIKeyQWJNSSRNLPCJGO-UHFFFAOYSA-N
XLogP2.54
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile (CID 79133030) is 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile is CC(C)CC(O)C1(C#N)COc2ccccc2C1.
What is the InChIKey of 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is QWJNSSRNLPCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)7-14(17)15(9-16)8-12-5-3-4-6-13(12)18-10-15/h3-6,11,14,17H,7-8,10H2,1-2H3.
What are the key properties of 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile?
3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 245.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-methylbutyl)-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 79133030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).