1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline

C26H35FN6O8 — CID 160987317

IUPAC1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline
SMILESC1CC2(CCN1)OCCO2.Nc1cc(F)ccc1[N+](=O)[O-].Nc1cc(N2CCC3(CC2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4.C7H13NO2.C6H5FN2O2/c14-11-9-10(1-2-12(11)16(17)18)15-5-3-13(4-6-15)19-7-8-20-13;1-3-8-4-2-7(1)9-5-6-10-7;7-4-1-2-6(9(10)11)5(8)3-4/h1-2,9H,3-8,14H2;8H,1-6H2;1-3H,8H2
InChIKeyTUDNFGQWJGKKHD-UHFFFAOYSA-N
MW578.60 g/mol
LogP2.95
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline

1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline (PubChem CID 160987317) has the molecular formula C26H35FN6O8 and a molecular weight of 578.60 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline
PubChem CID160987317
Molecular FormulaC26H35FN6O8
Molecular Weight578.60 g/mol
Exact Mass578.25
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline
SMILESC1CC2(CCN1)OCCO2.Nc1cc(F)ccc1[N+](=O)[O-].Nc1cc(N2CCC3(CC2)OCCO3)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4.C7H13NO2.C6H5FN2O2/c14-11-9-10(1-2-12(11)16(17)18)15-5-3-13(4-6-15)19-7-8-20-13;1-3-8-4-2-7(1)9-5-6-10-7;7-4-1-2-6(9(10)11)5(8)3-4/h1-2,9H,3-8,14H2;8H,1-6H2;1-3H,8H2
InChIKeyTUDNFGQWJGKKHD-UHFFFAOYSA-N
XLogP2.95
TPSA190.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline (CID 160987317) is 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline is C1CC2(CCN1)OCCO2.Nc1cc(F)ccc1[N+](=O)[O-].Nc1cc(N2CCC3(CC2)OCCO3)ccc1[N+](=O)[O-].
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline?
The InChIKey is TUDNFGQWJGKKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.C7H13NO2.C6H5FN2O2/c14-11-9-10(1-2-12(11)16(17)18)15-5-3-13(4-6-15)19-7-8-20-13;1-3-8-4-2-7(1)9-5-6-10-7;7-4-1-2-6(9(10)11)5(8)3-4/h1-2,9H,3-8,14H2;8H,1-6H2;1-3H,8H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline?
1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline has a molecular weight of 578.60 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decane;5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-nitroaniline;5-fluoro-2-nitroaniline is sourced from PubChem (CID 160987317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).