12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine

C20H24N2O8 — CID 11058876

IUPAC12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCOCCOc1ccccc1OCCOCCO2
InChIInChI=1S/C20H24N2O8/c21-15-13-19-20(14-16(15)22(23)24)30-12-8-26-6-10-28-18-4-2-1-3-17(18)27-9-5-25-7-11-29-19/h1-4,13-14H,5-12,21H2
InChIKeyNCBUHNOZOWMUSZ-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.44
Rot. Bonds1

About 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine

12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine (PubChem CID 11058876) has the molecular formula C20H24N2O8 and a molecular weight of 420.42 g/mol. Its IUPAC name is 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine.

Molecular Properties

Compound Name12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
PubChem CID11058876
Molecular FormulaC20H24N2O8
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCOCCOc1ccccc1OCCOCCO2
InChIInChI=1S/C20H24N2O8/c21-15-13-19-20(14-16(15)22(23)24)30-12-8-26-6-10-28-18-4-2-1-3-17(18)27-9-5-25-7-11-29-19/h1-4,13-14H,5-12,21H2
InChIKeyNCBUHNOZOWMUSZ-UHFFFAOYSA-N
XLogP2.44
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

12,24-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-diamine
CID 11134605
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
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)disulfanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10507791
14-nitro-15-[(15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)diselanyl]-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 10747227
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828
7-(2-bromophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine
CID 4192483

Frequently Asked Questions

What is the IUPAC name of 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine?
The IUPAC name of 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine (CID 11058876) is 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine.
What is the SMILES notation for 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine?
The canonical SMILES for 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine is Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOc1ccccc1OCCOCCO2.
What is the InChIKey of 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine?
The InChIKey is NCBUHNOZOWMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8/c21-15-13-19-20(14-16(15)22(23)24)30-12-8-26-6-10-28-18-4-2-1-3-17(18)27-9-5-25-7-11-29-19/h1-4,13-14H,5-12,21H2.
What are the key properties of 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine?
12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine has a molecular weight of 420.42 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-nitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine is sourced from PubChem (CID 11058876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).