4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile

C16H11NO2 — CID 25136970

IUPAC4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2CC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-8,16H,9H2/t16-/m1/s1
InChIKeyUGADJEONUBLFNT-MRXNPFEDSA-N
MW249.27 g/mol
LogP3.26
Rot. Bonds1

About 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile

4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile (PubChem CID 25136970) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
PubChem CID25136970
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2CC(=O)c3ccccc3O2)cc1
InChIInChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-8,16H,9H2/t16-/m1/s1
InChIKeyUGADJEONUBLFNT-MRXNPFEDSA-N
XLogP3.26
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
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2-(3-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
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[3-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]boronic acid
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CID 169424704
CID 169424704
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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
The IUPAC name of 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile (CID 25136970) is 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile is N#Cc1ccc([C@H]2CC(=O)c3ccccc3O2)cc1.
What is the InChIKey of 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
The InChIKey is UGADJEONUBLFNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H11NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-8,16H,9H2/t16-/m1/s1.
What are the key properties of 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile has a molecular weight of 249.27 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile is sourced from PubChem (CID 25136970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).