1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol

C19H29N5O7 — CID 71337810

IUPAC1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
SMILESC1CCCN2CCCCN(CC1)CCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H26N2.C6H3N3O7/c1-2-4-9-15-11-6-5-10-14(8-3-1)12-7-13-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-13H2;1-2,10H
InChIKeyAETRBFPZCWVJDR-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.47
Rot. Bonds3

About 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol

1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol (PubChem CID 71337810) has the molecular formula C19H29N5O7 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol.

Molecular Properties

Compound Name1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
PubChem CID71337810
Molecular FormulaC19H29N5O7
Molecular Weight439.47 g/mol
Exact Mass439.21
IUPAC Name1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol
SMILESC1CCCN2CCCCN(CC1)CCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H26N2.C6H3N3O7/c1-2-4-9-15-11-6-5-10-14(8-3-1)12-7-13-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-13H2;1-2,10H
InChIKeyAETRBFPZCWVJDR-UHFFFAOYSA-N
XLogP3.47
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol?
The IUPAC name of 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol (CID 71337810) is 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol.
What is the SMILES notation for 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol?
The canonical SMILES for 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol is C1CCCN2CCCCN(CC1)CCC2.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol?
The InChIKey is AETRBFPZCWVJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.C6H3N3O7/c1-2-4-9-15-11-6-5-10-14(8-3-1)12-7-13-15;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-13H2;1-2,10H.
What are the key properties of 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol?
1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol has a molecular weight of 439.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diazabicyclo[6.4.3]pentadecane;2,4,6-trinitrophenol is sourced from PubChem (CID 71337810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).