1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane

C7H15ClN4 — CID 173216510

IUPAC1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane
SMILESClC=CCN1CNCNCNC1
InChIInChI=1S/C7H15ClN4/c8-2-1-3-12-6-10-4-9-5-11-7-12/h1-2,9-11H,3-7H2
InChIKeyVGAFYCBAGYQEKL-UHFFFAOYSA-N
MW190.68 g/mol
LogP-0.35
Rot. Bonds2

About 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane

1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane (PubChem CID 173216510) has the molecular formula C7H15ClN4 and a molecular weight of 190.68 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane
PubChem CID173216510
Molecular FormulaC7H15ClN4
Molecular Weight190.68 g/mol
Exact Mass190.10
IUPAC Name1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane
SMILESClC=CCN1CNCNCNC1
InChIInChI=1S/C7H15ClN4/c8-2-1-3-12-6-10-4-9-5-11-7-12/h1-2,9-11H,3-7H2
InChIKeyVGAFYCBAGYQEKL-UHFFFAOYSA-N
XLogP-0.35
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.68
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane?
The IUPAC name of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane (CID 173216510) is 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane?
The canonical SMILES for 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane is ClC=CCN1CNCNCNC1.
What is the InChIKey of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane?
The InChIKey is VGAFYCBAGYQEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN4/c8-2-1-3-12-6-10-4-9-5-11-7-12/h1-2,9-11H,3-7H2.
What are the key properties of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane?
1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane has a molecular weight of 190.68 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane is sourced from PubChem (CID 173216510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).