(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one

C15H11NO5 — CID 155544931

IUPAC(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C15H11NO5/c17-13-11-3-1-2-4-12(11)21-15(14(13)18)9-5-7-10(8-6-9)16(19)20/h1-8,14-15,18H/t14-,15+/m1/s1
InChIKeyNQOMGSISIIUPMW-CABCVRRESA-N
MW285.26 g/mol
LogP2.27
Rot. Bonds2

About (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one

(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one (PubChem CID 155544931) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
PubChem CID155544931
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccccc2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C15H11NO5/c17-13-11-3-1-2-4-12(11)21-15(14(13)18)9-5-7-10(8-6-9)16(19)20/h1-8,14-15,18H/t14-,15+/m1/s1
InChIKeyNQOMGSISIIUPMW-CABCVRRESA-N
XLogP2.27
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2R,3R)-3-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzonitrile
CID 10635397
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2R,3R)-3-nitro-2-phenyl-2,3-dihydrochromen-4-one
CID 23941129
[(2R,3R)-2-(4-chlorophenyl)-4-oxo-2,3-dihydrochromen-3-yl] 4-nitrobenzenesulfonate
CID 10456932
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
CID 5271519
(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427639
(2S)-2-(4-nitrophenyl)-3,1-benzoxathiin-4-one
CID 703671
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
2-(4-hydroxyphenyl)-3-methyl-2,3-dihydrochromen-4-one
CID 10777318
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one (CID 155544931) is (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one is O=C1c2ccccc2O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one?
The InChIKey is NQOMGSISIIUPMW-CABCVRRESA-N. The full InChI is InChI=1S/C15H11NO5/c17-13-11-3-1-2-4-12(11)21-15(14(13)18)9-5-7-10(8-6-9)16(19)20/h1-8,14-15,18H/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one?
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one has a molecular weight of 285.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 155544931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).