(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol

C15H13NO4 — CID 1229687

IUPAC(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILESO=[N+]([O-])[C@H]1[C@H](O)c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H13NO4/c17-14-11-8-4-5-9-12(11)20-15(13(14)16(18)19)10-6-2-1-3-7-10/h1-9,13-15,17H/t13-,14+,15+/m0/s1
InChIKeyXVWSCHIGUVCLPQ-RRFJBIMHSA-N
MW271.27 g/mol
LogP2.50
Rot. Bonds2

About (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol

(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 1229687) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID1229687
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
SMILESO=[N+]([O-])[C@H]1[C@H](O)c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H13NO4/c17-14-11-8-4-5-9-12(11)20-15(13(14)16(18)19)10-6-2-1-3-7-10/h1-9,13-15,17H/t13-,14+,15+/m0/s1
InChIKeyXVWSCHIGUVCLPQ-RRFJBIMHSA-N
XLogP2.50
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99864902
(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
(2R,3S,4R)-3-amino-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 11042883
(2S,3S,4S)-3-[(4-nitrophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427639
2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
CID 42604323
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
tert-butyl N-[(2S,3R,4R)-2-(4-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 102338506
(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359511
(2R,3R)-3-nitro-2-phenyl-2,3-dihydrochromen-4-one
CID 23941129
(2S,3S,4S)-3-[(4-chlorophenyl)methyl]-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 15427638
3-nitro-1,2,3,4-tetrahydroquinoline-2,4-diol
CID 22320445
3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
CID 101490931

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol (CID 1229687) is (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol is O=[N+]([O-])[C@H]1[C@H](O)c2ccccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is XVWSCHIGUVCLPQ-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H13NO4/c17-14-11-8-4-5-9-12(11)20-15(13(14)16(18)19)10-6-2-1-3-7-10/h1-9,13-15,17H/t13-,14+,15+/m0/s1.
What are the key properties of (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol?
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 271.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 1229687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).