10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine

C12H15NO4 — CID 15048232

IUPAC10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCCCCCO2
InChIInChI=1S/C12H15NO4/c14-13(15)10-5-6-11-12(9-10)17-8-4-2-1-3-7-16-11/h5-6,9H,1-4,7-8H2
InChIKeyMJCDMGACZHLYGW-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.93
Rot. Bonds1

About 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine

10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine (PubChem CID 15048232) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine.

Molecular Properties

Compound Name10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
PubChem CID15048232
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
SMILESO=[N+]([O-])c1ccc2c(c1)OCCCCCCO2
InChIInChI=1S/C12H15NO4/c14-13(15)10-5-6-11-12(9-10)17-8-4-2-1-3-7-16-11/h5-6,9H,1-4,7-8H2
InChIKeyMJCDMGACZHLYGW-UHFFFAOYSA-N
XLogP2.93
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.93
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

9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
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
3,3-dichloro-14-nitro-2,11-dioxa-5,8-dithiabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 142770459
CID 175153260
CID 175153260
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 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
The IUPAC name of 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine (CID 15048232) is 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine.
What is the SMILES notation for 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
The canonical SMILES for 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine is O=[N+]([O-])c1ccc2c(c1)OCCCCCCO2.
What is the InChIKey of 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
The InChIKey is MJCDMGACZHLYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-13(15)10-5-6-11-12(9-10)17-8-4-2-1-3-7-16-11/h5-6,9H,1-4,7-8H2.
What are the key properties of 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine?
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine has a molecular weight of 237.25 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine is sourced from PubChem (CID 15048232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).