9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine

C11H13NO4 — CID 15048231

IUPAC9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCCCCO2
InChIInChI=1S/C11H13NO4/c13-12(14)9-4-5-10-11(8-9)16-7-3-1-2-6-15-10/h4-5,8H,1-3,6-7H2
InChIKeyIWWZVLLXQMYBIF-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.54
Rot. Bonds1

About 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine

9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine (PubChem CID 15048231) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine.

Molecular Properties

Compound Name9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
PubChem CID15048231
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCCCCO2
InChIInChI=1S/C11H13NO4/c13-12(14)9-4-5-10-11(8-9)16-7-3-1-2-6-15-10/h4-5,8H,1-3,6-7H2
InChIKeyIWWZVLLXQMYBIF-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.54
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

10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
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
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 139125077
6-(2,4-dinitrophenoxy)-2,3-dihydro-1,4-benzodioxine
CID 24561546
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
CID 175153260
CID 175153260
3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 142770459
8,29-difluoro-18-nitro-2,5,15,22-tetraoxa-12,25-diazatetracyclo[24.4.0.06,11.016,21]triaconta-1(26),6(11),7,9,16(21),17,19,27,29-nonaene-13,24-dione
CID 10098006
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 42150971
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366

Frequently Asked Questions

What is the IUPAC name of 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine?
The IUPAC name of 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine (CID 15048231) is 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine.
What is the SMILES notation for 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine?
The canonical SMILES for 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine is O=[N+]([O-])c1ccc2c(c1)OCCCCCO2.
What is the InChIKey of 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine?
The InChIKey is IWWZVLLXQMYBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-12(14)9-4-5-10-11(8-9)16-7-3-1-2-6-15-10/h4-5,8H,1-3,6-7H2.
What are the key properties of 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine?
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine has a molecular weight of 223.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine is sourced from PubChem (CID 15048231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).