1,5,9-triazacyclododecane-2-carbonitrile

C10H20N4 — CID 10703052

IUPAC1,5,9-triazacyclododecane-2-carbonitrile
SMILESN#CC1CCNCCCNCCCN1
InChIInChI=1S/C10H20N4/c11-9-10-3-8-13-5-1-4-12-6-2-7-14-10/h10,12-14H,1-8H2
InChIKeyORXKMOHRPZPQCI-UHFFFAOYSA-N
MW196.30 g/mol
LogP-0.17
Rot. Bonds

About 1,5,9-triazacyclododecane-2-carbonitrile

1,5,9-triazacyclododecane-2-carbonitrile (PubChem CID 10703052) has the molecular formula C10H20N4 and a molecular weight of 196.30 g/mol. Its IUPAC name is 1,5,9-triazacyclododecane-2-carbonitrile.

Molecular Properties

Compound Name1,5,9-triazacyclododecane-2-carbonitrile
PubChem CID10703052
Molecular FormulaC10H20N4
Molecular Weight196.30 g/mol
Exact Mass196.17
IUPAC Name1,5,9-triazacyclododecane-2-carbonitrile
SMILESN#CC1CCNCCCNCCCN1
InChIInChI=1S/C10H20N4/c11-9-10-3-8-13-5-1-4-12-6-2-7-14-10/h10,12-14H,1-8H2
InChIKeyORXKMOHRPZPQCI-UHFFFAOYSA-N
XLogP-0.17
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,9-triazacyclododecane-2-carbonitrile?
The IUPAC name of 1,5,9-triazacyclododecane-2-carbonitrile (CID 10703052) is 1,5,9-triazacyclododecane-2-carbonitrile.
What is the SMILES notation for 1,5,9-triazacyclododecane-2-carbonitrile?
The canonical SMILES for 1,5,9-triazacyclododecane-2-carbonitrile is N#CC1CCNCCCNCCCN1.
What is the InChIKey of 1,5,9-triazacyclododecane-2-carbonitrile?
The InChIKey is ORXKMOHRPZPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4/c11-9-10-3-8-13-5-1-4-12-6-2-7-14-10/h10,12-14H,1-8H2.
What are the key properties of 1,5,9-triazacyclododecane-2-carbonitrile?
1,5,9-triazacyclododecane-2-carbonitrile has a molecular weight of 196.30 g/mol, XLogP of -0.17, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-triazacyclododecane-2-carbonitrile is sourced from PubChem (CID 10703052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).