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

C16H11NO3 — CID 10635397

IUPAC4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2O)cc1
InChIInChI=1S/C16H11NO3/c17-9-10-5-7-11(8-6-10)16-15(19)14(18)12-3-1-2-4-13(12)20-16/h1-8,15-16,19H/t15-,16+/m0/s1
InChIKeyOYHOHSXKPXJUJR-JKSUJKDBSA-N
MW265.27 g/mol
LogP2.24
Rot. Bonds1

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

4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile (PubChem CID 10635397) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
PubChem CID10635397
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2O)cc1
InChIInChI=1S/C16H11NO3/c17-9-10-5-7-11(8-6-10)16-15(19)14(18)12-3-1-2-4-13(12)20-16/h1-8,15-16,19H/t15-,16+/m0/s1
InChIKeyOYHOHSXKPXJUJR-JKSUJKDBSA-N
XLogP2.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
CID 5271519
4-[(2R)-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 25136970
2-(4-hydroxyphenyl)-3-methyl-2,3-dihydrochromen-4-one
CID 10777318
3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14713900
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
4-[(3S)-1-oxo-3,4-dihydroisochromen-3-yl]benzonitrile
CID 7055598
3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)butanenitrile
CID 23465620
2-methyl-3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)propanenitrile
CID 23465642
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
CID 54603556
(2R,3R)-2-(4-chlorophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 25171057

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
The IUPAC name of 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile (CID 10635397) is 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile is N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2O)cc1.
What is the InChIKey of 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
The InChIKey is OYHOHSXKPXJUJR-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H11NO3/c17-9-10-5-7-11(8-6-10)16-15(19)14(18)12-3-1-2-4-13(12)20-16/h1-8,15-16,19H/t15-,16+/m0/s1.
What are the key properties of 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile?
4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile has a molecular weight of 265.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile is sourced from PubChem (CID 10635397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).