5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole

C13H15NO4 — CID 71762478

IUPAC5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole
SMILESC=C[C@H](c1ccc2c(c1)OCO2)[C@@H](CC)[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-3-10(11(4-2)14(15)16)9-5-6-12-13(7-9)18-8-17-12/h3,5-7,10-11H,1,4,8H2,2H3/t10-,11-/m1/s1
InChIKeyOMPTWQUOVQJQIM-GHMZBOCLSA-N
MW249.27 g/mol
LogP2.74
Rot. Bonds5

About 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole

5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole (PubChem CID 71762478) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole
PubChem CID71762478
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole
SMILESC=C[C@H](c1ccc2c(c1)OCO2)[C@@H](CC)[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-3-10(11(4-2)14(15)16)9-5-6-12-13(7-9)18-8-17-12/h3,5-7,10-11H,1,4,8H2,2H3/t10-,11-/m1/s1
InChIKeyOMPTWQUOVQJQIM-GHMZBOCLSA-N
XLogP2.74
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
CID 21484382
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
[(1S)-1-(1,3-benzodioxol-5-yl)prop-2-enyl] acetate
CID 121493501
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
CID 18995604
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
[(3R,4R)-4-nitrohept-1-en-3-yl]benzene
CID 71762240

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole (CID 71762478) is 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole is C=C[C@H](c1ccc2c(c1)OCO2)[C@@H](CC)[N+](=O)[O-].
What is the InChIKey of 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole?
The InChIKey is OMPTWQUOVQJQIM-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-10(11(4-2)14(15)16)9-5-6-12-13(7-9)18-8-17-12/h3,5-7,10-11H,1,4,8H2,2H3/t10-,11-/m1/s1.
What are the key properties of 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole?
5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole has a molecular weight of 249.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole is sourced from PubChem (CID 71762478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).