4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one

C10H20N4O — CID 163864971

IUPAC4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one
SMILESCN1CCNCCN2CCN(CC1)C2=O
InChIInChI=1S/C10H20N4O/c1-12-4-2-11-3-5-13-8-9-14(7-6-12)10(13)15/h11H,2-9H2,1H3
InChIKeyPFVZWAQLDRTFMR-UHFFFAOYSA-N
MW212.30 g/mol
LogP-0.74
Rot. Bonds

About 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one

4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one (PubChem CID 163864971) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one.

Molecular Properties

Compound Name4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one
PubChem CID163864971
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC Name4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one
SMILESCN1CCNCCN2CCN(CC1)C2=O
InChIInChI=1S/C10H20N4O/c1-12-4-2-11-3-5-13-8-9-14(7-6-12)10(13)15/h11H,2-9H2,1H3
InChIKeyPFVZWAQLDRTFMR-UHFFFAOYSA-N
XLogP-0.74
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
The IUPAC name of 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one (CID 163864971) is 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one.
What is the SMILES notation for 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
The canonical SMILES for 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one is CN1CCNCCN2CCN(CC1)C2=O.
What is the InChIKey of 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
The InChIKey is PFVZWAQLDRTFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O/c1-12-4-2-11-3-5-13-8-9-14(7-6-12)10(13)15/h11H,2-9H2,1H3.
What are the key properties of 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one?
4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one has a molecular weight of 212.30 g/mol, XLogP of -0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-13-one is sourced from PubChem (CID 163864971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).