5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile

C16H13NO2 — CID 15711866

IUPAC5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile
SMILESN#CC1OC(c2ccccc2)Cc2c(O)cccc21
InChIInChI=1S/C16H13NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9H2
InChIKeyOTRNDIQKOFSBAX-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.27
Rot. Bonds1

About 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile

5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile (PubChem CID 15711866) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile
PubChem CID15711866
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile
SMILESN#CC1OC(c2ccccc2)Cc2c(O)cccc21
InChIInChI=1S/C16H13NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9H2
InChIKeyOTRNDIQKOFSBAX-UHFFFAOYSA-N
XLogP3.27
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
The IUPAC name of 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile (CID 15711866) is 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile.
What is the SMILES notation for 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
The canonical SMILES for 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile is N#CC1OC(c2ccccc2)Cc2c(O)cccc21.
What is the InChIKey of 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
The InChIKey is OTRNDIQKOFSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11/h1-8,15-16,18H,9H2.
What are the key properties of 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile is sourced from PubChem (CID 15711866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).