(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane

C11H13NO4 — CID 786807

IUPAC(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
SMILESC[C@@H]1CCO[C@H](c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C11H13NO4/c1-8-5-6-15-11(16-8)9-3-2-4-10(7-9)12(13)14/h2-4,7-8,11H,5-6H2,1H3/t8-,11+/m1/s1
InChIKeyPOWZYXIYDYGNMD-KCJUWKMLSA-N
MW223.23 g/mol
LogP2.42
Rot. Bonds2

About (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane

(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane (PubChem CID 786807) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
PubChem CID786807
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
SMILESC[C@@H]1CCO[C@H](c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C11H13NO4/c1-8-5-6-15-11(16-8)9-3-2-4-10(7-9)12(13)14/h2-4,7-8,11H,5-6H2,1H3/t8-,11+/m1/s1
InChIKeyPOWZYXIYDYGNMD-KCJUWKMLSA-N
XLogP2.42
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.42
H-Bond Donors ≤ 50
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

2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
[4-(4-methyl-1,3-dioxan-2-yl)phenyl]-[4-(4-methyl-1,3-dioxan-2-yl)phenyl]imino-oxidoazanium
CID 163204011
(3-nitrophenyl)cycloheptane
CID 142001294
2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
CID 592203
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
CID 141174842
(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
CID 11609022
5-methyl-3-(2-methylcyclopropyl)-2-(3-nitrophenyl)imidazolidin-4-one
CID 83249591

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane?
The IUPAC name of (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane (CID 786807) is (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane.
What is the SMILES notation for (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane?
The canonical SMILES for (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane is C[C@@H]1CCO[C@H](c2cccc([N+](=O)[O-])c2)O1.
What is the InChIKey of (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane?
The InChIKey is POWZYXIYDYGNMD-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8-5-6-15-11(16-8)9-3-2-4-10(7-9)12(13)14/h2-4,7-8,11H,5-6H2,1H3/t8-,11+/m1/s1.
What are the key properties of (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane?
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane has a molecular weight of 223.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane is sourced from PubChem (CID 786807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).