2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

C13H18N4O4 — CID 142041894

IUPAC2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESO=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H18N4O4/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21)
InChIKeyRTCHEUXAFXGJOT-UHFFFAOYSA-N
MW294.31 g/mol
LogP-2.08
Rot. Bonds

About 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione

2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (PubChem CID 142041894) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.

Molecular Properties

Compound Name2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
PubChem CID142041894
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
SMILESO=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12
InChIInChI=1S/C13H18N4O4/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21)
InChIKeyRTCHEUXAFXGJOT-UHFFFAOYSA-N
XLogP-2.08
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The IUPAC name of 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione (CID 142041894) is 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione.
What is the SMILES notation for 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The canonical SMILES for 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is O=C=C1CNC(=O)CNC(=O)CNC(=O)C2CCCCN12.
What is the InChIKey of 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
The InChIKey is RTCHEUXAFXGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-8-9-5-14-11(19)6-15-12(20)7-16-13(21)10-3-1-2-4-17(9)10/h10H,1-7H2,(H,14,19)(H,15,20)(H,16,21).
What are the key properties of 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione?
2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione has a molecular weight of 294.31 g/mol, XLogP of -2.08, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxomethylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione is sourced from PubChem (CID 142041894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).