(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane

C10H10BrNO4 — CID 10803249

IUPAC(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
SMILESO=[N+]([O-])c1cccc([C@H]2OCOC[C@H]2Br)c1
InChIInChI=1S/C10H10BrNO4/c11-9-5-15-6-16-10(9)7-2-1-3-8(4-7)12(13)14/h1-4,9-10H,5-6H2/t9-,10-/m1/s1
InChIKeySSNIJAQXADQODQ-NXEZZACHSA-N
MW288.10 g/mol
LogP2.40
Rot. Bonds2

About (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane

(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane (PubChem CID 10803249) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
PubChem CID10803249
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
SMILESO=[N+]([O-])c1cccc([C@H]2OCOC[C@H]2Br)c1
InChIInChI=1S/C10H10BrNO4/c11-9-5-15-6-16-10(9)7-2-1-3-8(4-7)12(13)14/h1-4,9-10H,5-6H2/t9-,10-/m1/s1
InChIKeySSNIJAQXADQODQ-NXEZZACHSA-N
XLogP2.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
4-[(3-nitrophenyl)methyl]-1,3-dioxolane
CID 54218726
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(3-nitrophenyl)cycloheptane
CID 142001294
[(2R,4R)-4-(3-nitrophenyl)oxolan-2-yl]methanamine
CID 125455119
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
CID 592203
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane?
The IUPAC name of (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane (CID 10803249) is (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane.
What is the SMILES notation for (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane?
The canonical SMILES for (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane is O=[N+]([O-])c1cccc([C@H]2OCOC[C@H]2Br)c1.
What is the InChIKey of (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane?
The InChIKey is SSNIJAQXADQODQ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H10BrNO4/c11-9-5-15-6-16-10(9)7-2-1-3-8(4-7)12(13)14/h1-4,9-10H,5-6H2/t9-,10-/m1/s1.
What are the key properties of (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane?
(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane has a molecular weight of 288.10 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane is sourced from PubChem (CID 10803249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).