7-chloro-1,3,7-triazecane-4,10-dione

C7H12ClN3O2 — CID 130007396

IUPAC7-chloro-1,3,7-triazecane-4,10-dione
SMILESO=C1CCN(Cl)CCC(=O)NCN1
InChIInChI=1S/C7H12ClN3O2/c8-11-3-1-6(12)9-5-10-7(13)2-4-11/h1-5H2,(H,9,12)(H,10,13)
InChIKeyMSYQVXJMGICFBP-UHFFFAOYSA-N
MW205.64 g/mol
LogP-0.57
Rot. Bonds

About 7-chloro-1,3,7-triazecane-4,10-dione

7-chloro-1,3,7-triazecane-4,10-dione (PubChem CID 130007396) has the molecular formula C7H12ClN3O2 and a molecular weight of 205.64 g/mol. Its IUPAC name is 7-chloro-1,3,7-triazecane-4,10-dione.

Molecular Properties

Compound Name7-chloro-1,3,7-triazecane-4,10-dione
PubChem CID130007396
Molecular FormulaC7H12ClN3O2
Molecular Weight205.64 g/mol
Exact Mass205.06
IUPAC Name7-chloro-1,3,7-triazecane-4,10-dione
SMILESO=C1CCN(Cl)CCC(=O)NCN1
InChIInChI=1S/C7H12ClN3O2/c8-11-3-1-6(12)9-5-10-7(13)2-4-11/h1-5H2,(H,9,12)(H,10,13)
InChIKeyMSYQVXJMGICFBP-UHFFFAOYSA-N
XLogP-0.57
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,3,7-triazecane-4,10-dione?
The IUPAC name of 7-chloro-1,3,7-triazecane-4,10-dione (CID 130007396) is 7-chloro-1,3,7-triazecane-4,10-dione.
What is the SMILES notation for 7-chloro-1,3,7-triazecane-4,10-dione?
The canonical SMILES for 7-chloro-1,3,7-triazecane-4,10-dione is O=C1CCN(Cl)CCC(=O)NCN1.
What is the InChIKey of 7-chloro-1,3,7-triazecane-4,10-dione?
The InChIKey is MSYQVXJMGICFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O2/c8-11-3-1-6(12)9-5-10-7(13)2-4-11/h1-5H2,(H,9,12)(H,10,13).
What are the key properties of 7-chloro-1,3,7-triazecane-4,10-dione?
7-chloro-1,3,7-triazecane-4,10-dione has a molecular weight of 205.64 g/mol, XLogP of -0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,3,7-triazecane-4,10-dione is sourced from PubChem (CID 130007396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).