1-oxo-3-phenylisochromene-4-carbonitrile

C16H9NO2 — CID 819926

IUPAC1-oxo-3-phenylisochromene-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)oc(=O)c2ccccc12
InChIInChI=1S/C16H9NO2/c17-10-14-12-8-4-5-9-13(12)16(18)19-15(14)11-6-2-1-3-7-11/h1-9H
InChIKeySYDKZDVMKNDGQV-UHFFFAOYSA-N
MW247.25 g/mol
LogP3.33
Rot. Bonds1

About 1-oxo-3-phenylisochromene-4-carbonitrile

1-oxo-3-phenylisochromene-4-carbonitrile (PubChem CID 819926) has the molecular formula C16H9NO2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-oxo-3-phenylisochromene-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-3-phenylisochromene-4-carbonitrile
PubChem CID819926
Molecular FormulaC16H9NO2
Molecular Weight247.25 g/mol
Exact Mass247.06
IUPAC Name1-oxo-3-phenylisochromene-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)oc(=O)c2ccccc12
InChIInChI=1S/C16H9NO2/c17-10-14-12-8-4-5-9-13(12)16(18)19-15(14)11-6-2-1-3-7-11/h1-9H
InChIKeySYDKZDVMKNDGQV-UHFFFAOYSA-N
XLogP3.33
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-phenylisochromene-4-carbonitrile?
The IUPAC name of 1-oxo-3-phenylisochromene-4-carbonitrile (CID 819926) is 1-oxo-3-phenylisochromene-4-carbonitrile.
What is the SMILES notation for 1-oxo-3-phenylisochromene-4-carbonitrile?
The canonical SMILES for 1-oxo-3-phenylisochromene-4-carbonitrile is N#Cc1c(-c2ccccc2)oc(=O)c2ccccc12.
What is the InChIKey of 1-oxo-3-phenylisochromene-4-carbonitrile?
The InChIKey is SYDKZDVMKNDGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO2/c17-10-14-12-8-4-5-9-13(12)16(18)19-15(14)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-oxo-3-phenylisochromene-4-carbonitrile?
1-oxo-3-phenylisochromene-4-carbonitrile has a molecular weight of 247.25 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-phenylisochromene-4-carbonitrile is sourced from PubChem (CID 819926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).