18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

C14H20N2O7 — CID 5098453

IUPAC18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2
InChIInChI=1S/C14H20N2O7/c15-11-9-13-14(10-12(11)16(17)18)23-8-6-21-4-2-19-1-3-20-5-7-22-13/h9-10H,1-8,15H2
InChIKeyPSFJQUGCUJJHIS-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.00
Rot. Bonds1

About 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine (PubChem CID 5098453) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine.

Molecular Properties

Compound Name18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
PubChem CID5098453
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2
InChIInChI=1S/C14H20N2O7/c15-11-9-13-14(10-12(11)16(17)18)23-8-6-21-4-2-19-1-3-20-5-7-22-13/h9-10H,1-8,15H2
InChIKeyPSFJQUGCUJJHIS-UHFFFAOYSA-N
XLogP1.00
TPSA115.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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CID 66793
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4-Ethoxy-2-nitroaniline
CID 69229
1,2-Dimethoxy-4-nitrobenzene
CID 69728
4-Benzyloxy-2-nitroaniline
CID 261497
6-Nitro-1,3-benzodioxol-5-amine
CID 602665
N-(7-Nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 607170
p-Phenetidine, 3-methoxy-
CID 209360
2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene
CID 13300180
Benzenamine, 3-(4-nitrophenoxy)-
CID 211166

Frequently Asked Questions

What is the IUPAC name of 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
The IUPAC name of 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine (CID 5098453) is 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine.
What is the SMILES notation for 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
The canonical SMILES for 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine is Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2.
What is the InChIKey of 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
The InChIKey is PSFJQUGCUJJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7/c15-11-9-13-14(10-12(11)16(17)18)23-8-6-21-4-2-19-1-3-20-5-7-22-13/h9-10H,1-8,15H2.
What are the key properties of 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine has a molecular weight of 328.32 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine is sourced from PubChem (CID 5098453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).