1,5-diazocan-3-one;dihydrochloride

C6H14Cl2N2O — CID 118993465

IUPAC1,5-diazocan-3-one;dihydrochloride
SMILESCl.Cl.O=C1CNCCCNC1
InChIInChI=1S/C6H12N2O.2ClH/c9-6-4-7-2-1-3-8-5-6;;/h7-8H,1-5H2;2*1H
InChIKeyCMJNRBOAXVDIQE-UHFFFAOYSA-N
MW201.10 g/mol
LogP-0.02
Rot. Bonds

About 1,5-diazocan-3-one;dihydrochloride

1,5-diazocan-3-one;dihydrochloride (PubChem CID 118993465) has the molecular formula C6H14Cl2N2O and a molecular weight of 201.10 g/mol. Its IUPAC name is 1,5-diazocan-3-one;dihydrochloride.

Molecular Properties

Compound Name1,5-diazocan-3-one;dihydrochloride
PubChem CID118993465
Molecular FormulaC6H14Cl2N2O
Molecular Weight201.10 g/mol
Exact Mass200.05
IUPAC Name1,5-diazocan-3-one;dihydrochloride
SMILESCl.Cl.O=C1CNCCCNC1
InChIInChI=1S/C6H12N2O.2ClH/c9-6-4-7-2-1-3-8-5-6;;/h7-8H,1-5H2;2*1H
InChIKeyCMJNRBOAXVDIQE-UHFFFAOYSA-N
XLogP-0.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.10
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,5-diazocan-3-one;dihydrochloride?
The IUPAC name of 1,5-diazocan-3-one;dihydrochloride (CID 118993465) is 1,5-diazocan-3-one;dihydrochloride.
What is the SMILES notation for 1,5-diazocan-3-one;dihydrochloride?
The canonical SMILES for 1,5-diazocan-3-one;dihydrochloride is Cl.Cl.O=C1CNCCCNC1.
What is the InChIKey of 1,5-diazocan-3-one;dihydrochloride?
The InChIKey is CMJNRBOAXVDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.2ClH/c9-6-4-7-2-1-3-8-5-6;;/h7-8H,1-5H2;2*1H.
What are the key properties of 1,5-diazocan-3-one;dihydrochloride?
1,5-diazocan-3-one;dihydrochloride has a molecular weight of 201.10 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diazocan-3-one;dihydrochloride is sourced from PubChem (CID 118993465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).