2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one

C15H22N4O3 — CID 21327585

IUPAC2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one
SMILESO=C=NC1CCCCCN2CCCCCC(N=C=O)N1C2=O
InChIInChI=1S/C15H22N4O3/c20-11-16-13-7-3-1-5-9-18-10-6-2-4-8-14(17-12-21)19(13)15(18)22/h13-14H,1-10H2
InChIKeyRFFWRJUCESWVTK-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.18
Rot. Bonds2

About 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one

2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one (PubChem CID 21327585) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one.

Molecular Properties

Compound Name2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one
PubChem CID21327585
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one
SMILESO=C=NC1CCCCCN2CCCCCC(N=C=O)N1C2=O
InChIInChI=1S/C15H22N4O3/c20-11-16-13-7-3-1-5-9-18-10-6-2-4-8-14(17-12-21)19(13)15(18)22/h13-14H,1-10H2
InChIKeyRFFWRJUCESWVTK-UHFFFAOYSA-N
XLogP2.18
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,8-Diazabicyclo[6.6.1]pentadecan-15-one
CID 54065681
1,3-Diethyl-1,3-diazonan-2-one
CID 67709715
4-Isocyanato-1-(2-isocyanatoazepane-1-carbonyl)-3-(6-isocyanatohexyl)-1,3-diazonan-2-one
CID 173350131

Frequently Asked Questions

What is the IUPAC name of 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one?
The IUPAC name of 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one (CID 21327585) is 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one.
What is the SMILES notation for 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one?
The canonical SMILES for 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one is O=C=NC1CCCCCN2CCCCCC(N=C=O)N1C2=O.
What is the InChIKey of 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one?
The InChIKey is RFFWRJUCESWVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-11-16-13-7-3-1-5-9-18-10-6-2-4-8-14(17-12-21)19(13)15(18)22/h13-14H,1-10H2.
What are the key properties of 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one?
2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one has a molecular weight of 306.37 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,14-diisocyanato-1,8-diazabicyclo[6.6.1]pentadecan-15-one is sourced from PubChem (CID 21327585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).