(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane

C17H18BNO4 — CID 11001424

IUPAC(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane
SMILESCC[C@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)OB(c2ccccc2)O1
InChIInChI=1S/C17H18BNO4/c1-2-16-12-17(13-8-10-15(11-9-13)19(20)21)23-18(22-16)14-6-4-3-5-7-14/h3-11,16-17H,2,12H2,1H3/t16-,17-/m0/s1
InChIKeyTWUWBXCWFGVWAU-IRXDYDNUSA-N
MW311.15 g/mol
LogP3.25
Rot. Bonds4

About (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane

(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane (PubChem CID 11001424) has the molecular formula C17H18BNO4 and a molecular weight of 311.15 g/mol. Its IUPAC name is (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane
PubChem CID11001424
Molecular FormulaC17H18BNO4
Molecular Weight311.15 g/mol
Exact Mass311.13
IUPAC Name(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane
SMILESCC[C@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)OB(c2ccccc2)O1
InChIInChI=1S/C17H18BNO4/c1-2-16-12-17(13-8-10-15(11-9-13)19(20)21)23-18(22-16)14-6-4-3-5-7-14/h3-11,16-17H,2,12H2,1H3/t16-,17-/m0/s1
InChIKeyTWUWBXCWFGVWAU-IRXDYDNUSA-N
XLogP3.25
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(2S,3S,4R,6S)-4-chloro-3-(chloromethyl)-6-ethyl-2-(4-nitrophenyl)oxane
CID 177474556
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
(4R,6R)-4-(4-nitrophenyl)-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 71444866
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
4-methylidene-2-(4-nitrophenyl)-6-propyloxane
CID 102507433
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
(4S)-3-[(2R,3S,4S)-4-ethyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102166321
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane?
The IUPAC name of (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane (CID 11001424) is (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane.
What is the SMILES notation for (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane?
The canonical SMILES for (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane is CC[C@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)OB(c2ccccc2)O1.
What is the InChIKey of (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane?
The InChIKey is TWUWBXCWFGVWAU-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18BNO4/c1-2-16-12-17(13-8-10-15(11-9-13)19(20)21)23-18(22-16)14-6-4-3-5-7-14/h3-11,16-17H,2,12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane?
(4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane has a molecular weight of 311.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-ethyl-6-(4-nitrophenyl)-2-phenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 11001424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).