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

C9H23ClN4 — CID 173216509

IUPAC1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane
SMILESC.C.ClC=CCN1CNCNCNC1
InChIInChI=1S/C7H15ClN4.2CH4/c8-2-1-3-12-6-10-4-9-5-11-7-12;;/h1-2,9-11H,3-7H2;2*1H4
InChIKeyPZIMQRJJPRJWIU-UHFFFAOYSA-N
MW222.76 g/mol
LogP0.93
Rot. Bonds2

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

1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane (PubChem CID 173216509) has the molecular formula C9H23ClN4 and a molecular weight of 222.76 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane
PubChem CID173216509
Molecular FormulaC9H23ClN4
Molecular Weight222.76 g/mol
Exact Mass222.16
IUPAC Name1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane
SMILESC.C.ClC=CCN1CNCNCNC1
InChIInChI=1S/C7H15ClN4.2CH4/c8-2-1-3-12-6-10-4-9-5-11-7-12;;/h1-2,9-11H,3-7H2;2*1H4
InChIKeyPZIMQRJJPRJWIU-UHFFFAOYSA-N
XLogP0.93
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 50.93
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;methane?
The IUPAC name of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane (CID 173216509) is 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane?
The canonical SMILES for 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane is C.C.ClC=CCN1CNCNCNC1.
What is the InChIKey of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane?
The InChIKey is PZIMQRJJPRJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN4.2CH4/c8-2-1-3-12-6-10-4-9-5-11-7-12;;/h1-2,9-11H,3-7H2;2*1H4.
What are the key properties of 1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane?
1-(3-chloroprop-2-enyl)-1,3,5,7-tetrazocane;methane has a molecular weight of 222.76 g/mol, XLogP of 0.93, 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;methane is sourced from PubChem (CID 173216509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).