(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane

C13H17NO3 — CID 11368336

IUPAC(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
SMILESC[C@@H]1CCO[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-10-8-9-17-12(13(10,2)14(15)16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyQHRSJHIXBAJSGN-RTXFEEFZSA-N
MW235.28 g/mol
LogP2.82
Rot. Bonds2

About (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane

(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane (PubChem CID 11368336) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
PubChem CID11368336
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
SMILESC[C@@H]1CCO[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-10-8-9-17-12(13(10,2)14(15)16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyQHRSJHIXBAJSGN-RTXFEEFZSA-N
XLogP2.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane
CID 102329001
(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane
CID 102299695
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
5-methyl-2-nitro-2-phenylcyclohexan-1-one
CID 156783405
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
CID 22389813
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane
CID 122222452
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane?
The IUPAC name of (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane (CID 11368336) is (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane.
What is the SMILES notation for (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane?
The canonical SMILES for (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane is C[C@@H]1CCO[C@H](c2ccccc2)[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane?
The InChIKey is QHRSJHIXBAJSGN-RTXFEEFZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-8-9-17-12(13(10,2)14(15)16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12-,13+/m1/s1.
What are the key properties of (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane?
(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane has a molecular weight of 235.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane is sourced from PubChem (CID 11368336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).