1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol

C13H15NO6 — CID 148511995

IUPAC1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)Oc1ccc([N+](=O)[O-])c(C2OCCO2)c1
InChIInChI=1S/C13H15NO6/c1-8(2)12(15)20-9-3-4-11(14(16)17)10(7-9)13-18-5-6-19-13/h3-4,7,12-13,15H,1,5-6H2,2H3
InChIKeyMMRMYPFMRHEBFM-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.91
Rot. Bonds5

About 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol

1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol (PubChem CID 148511995) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol
PubChem CID148511995
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol
SMILESC=C(C)C(O)Oc1ccc([N+](=O)[O-])c(C2OCCO2)c1
InChIInChI=1S/C13H15NO6/c1-8(2)12(15)20-9-3-4-11(14(16)17)10(7-9)13-18-5-6-19-13/h3-4,7,12-13,15H,1,5-6H2,2H3
InChIKeyMMRMYPFMRHEBFM-UHFFFAOYSA-N
XLogP1.91
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
CID 10264953
6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
CID 163987759
[5-(1,3-dioxolan-2-yl)-2-methoxy-3-nitrophenyl] acetate
CID 12928000
4-(1,3-dioxolan-2-yl)-5-methoxy-2-nitrophenol
CID 134226494
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
CID 177352354
1-[2-nitro-5-(oxetan-3-yloxy)phenyl]ethanone
CID 102606558
2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
CID 162753158
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
4-[4-(1-hydroxy-2-methylprop-2-enoxy)benzoyl]benzenesulfonic acid
CID 126611596
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol?
The IUPAC name of 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol (CID 148511995) is 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol.
What is the SMILES notation for 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol?
The canonical SMILES for 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol is C=C(C)C(O)Oc1ccc([N+](=O)[O-])c(C2OCCO2)c1.
What is the InChIKey of 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol?
The InChIKey is MMRMYPFMRHEBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8(2)12(15)20-9-3-4-11(14(16)17)10(7-9)13-18-5-6-19-13/h3-4,7,12-13,15H,1,5-6H2,2H3.
What are the key properties of 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol?
1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol has a molecular weight of 281.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxolan-2-yl)-4-nitrophenoxy]-2-methylprop-2-en-1-ol is sourced from PubChem (CID 148511995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).