6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine

C14H10N2O7 — CID 24561546

IUPAC6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(Oc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O7/c17-15(18)9-1-3-12(11(7-9)16(19)20)23-10-2-4-13-14(8-10)22-6-5-21-13/h1-4,7-8H,5-6H2
InChIKeyIHHXYRLAKDAGLP-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.07
Rot. Bonds4

About 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine

6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine (PubChem CID 24561546) has the molecular formula C14H10N2O7 and a molecular weight of 318.24 g/mol. Its IUPAC name is 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
PubChem CID24561546
Molecular FormulaC14H10N2O7
Molecular Weight318.24 g/mol
Exact Mass318.05
IUPAC Name6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(Oc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O7/c17-15(18)9-1-3-12(11(7-9)16(19)20)23-10-2-4-13-14(8-10)22-6-5-21-13/h1-4,7-8H,5-6H2
InChIKeyIHHXYRLAKDAGLP-UHFFFAOYSA-N
XLogP3.07
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
CID 28888032
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
6-[(2-chloro-4-nitrophenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 60588817
2-[4-(2,4-dinitrophenoxy)phenyl]ethenyl-dimethylborane
CID 175507551

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine (CID 24561546) is 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine is O=[N+]([O-])c1ccc(Oc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is IHHXYRLAKDAGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O7/c17-15(18)9-1-3-12(11(7-9)16(19)20)23-10-2-4-13-14(8-10)22-6-5-21-13/h1-4,7-8H,5-6H2.
What are the key properties of 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine?
6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 318.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 24561546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).