2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile

C12H18N6 — CID 15491644

IUPAC2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile
SMILESN#CCN1CCN(CC#N)CCN(CC#N)CC1
InChIInChI=1S/C12H18N6/c13-1-4-16-7-9-17(5-2-14)11-12-18(6-3-15)10-8-16/h4-12H2
InChIKeyLMZZCMFSQJBVOP-UHFFFAOYSA-N
MW246.32 g/mol
LogP-0.52
Rot. Bonds3

About 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile

2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile (PubChem CID 15491644) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile
PubChem CID15491644
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile
SMILESN#CCN1CCN(CC#N)CCN(CC#N)CC1
InChIInChI=1S/C12H18N6/c13-1-4-16-7-9-17(5-2-14)11-12-18(6-3-15)10-8-16/h4-12H2
InChIKeyLMZZCMFSQJBVOP-UHFFFAOYSA-N
XLogP-0.52
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile?
The IUPAC name of 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile (CID 15491644) is 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile.
What is the SMILES notation for 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile?
The canonical SMILES for 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile is N#CCN1CCN(CC#N)CCN(CC#N)CC1.
What is the InChIKey of 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile?
The InChIKey is LMZZCMFSQJBVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c13-1-4-16-7-9-17(5-2-14)11-12-18(6-3-15)10-8-16/h4-12H2.
What are the key properties of 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile?
2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile has a molecular weight of 246.32 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(cyanomethyl)-1,4,7-triazonan-1-yl]acetonitrile is sourced from PubChem (CID 15491644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).