5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H22N6O4 — CID 169376618

IUPAC5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc3c(cc2[N+](=O)[O-])OCCCO3)C(N)=N1
InChIInChI=1S/C17H22N6O4/c18-15-20-16(19)22(17(21-15)5-2-1-3-6-17)11-9-13-14(10-12(11)23(24)25)27-8-4-7-26-13/h9-10H,1-8H2,(H4,18,19,20,21)
InChIKeyJKALOMLBXWLDKA-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.87
Rot. Bonds2

About 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376618) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376618
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc3c(cc2[N+](=O)[O-])OCCCO3)C(N)=N1
InChIInChI=1S/C17H22N6O4/c18-15-20-16(19)22(17(21-15)5-2-1-3-6-17)11-9-13-14(10-12(11)23(24)25)27-8-4-7-26-13/h9-10H,1-8H2,(H4,18,19,20,21)
InChIKeyJKALOMLBXWLDKA-UHFFFAOYSA-N
XLogP1.87
TPSA141.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376618) is 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc3c(cc2[N+](=O)[O-])OCCCO3)C(N)=N1.
What is the InChIKey of 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is JKALOMLBXWLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4/c18-15-20-16(19)22(17(21-15)5-2-1-3-6-17)11-9-13-14(10-12(11)23(24)25)27-8-4-7-26-13/h9-10H,1-8H2,(H4,18,19,20,21).
What are the key properties of 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 374.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).