1,4,7,10-tetrazacyclotridecan-11-one

C9H20N4O — CID 12059274

IUPAC1,4,7,10-tetrazacyclotridecan-11-one
SMILESO=C1CCNCCNCCNCCN1
InChIInChI=1S/C9H20N4O/c14-9-1-2-10-3-4-11-5-6-12-7-8-13-9/h10-12H,1-8H2,(H,13,14)
InChIKeyKIUIVKNVSSLOAG-UHFFFAOYSA-N
MW200.29 g/mol
LogP-1.72
Rot. Bonds

About 1,4,7,10-tetrazacyclotridecan-11-one

1,4,7,10-tetrazacyclotridecan-11-one (PubChem CID 12059274) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is 1,4,7,10-tetrazacyclotridecan-11-one.

Molecular Properties

Compound Name1,4,7,10-tetrazacyclotridecan-11-one
PubChem CID12059274
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC Name1,4,7,10-tetrazacyclotridecan-11-one
SMILESO=C1CCNCCNCCNCCN1
InChIInChI=1S/C9H20N4O/c14-9-1-2-10-3-4-11-5-6-12-7-8-13-9/h10-12H,1-8H2,(H,13,14)
InChIKeyKIUIVKNVSSLOAG-UHFFFAOYSA-N
XLogP-1.72
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrazacyclotridecan-11-one?
The IUPAC name of 1,4,7,10-tetrazacyclotridecan-11-one (CID 12059274) is 1,4,7,10-tetrazacyclotridecan-11-one.
What is the SMILES notation for 1,4,7,10-tetrazacyclotridecan-11-one?
The canonical SMILES for 1,4,7,10-tetrazacyclotridecan-11-one is O=C1CCNCCNCCNCCN1.
What is the InChIKey of 1,4,7,10-tetrazacyclotridecan-11-one?
The InChIKey is KIUIVKNVSSLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O/c14-9-1-2-10-3-4-11-5-6-12-7-8-13-9/h10-12H,1-8H2,(H,13,14).
What are the key properties of 1,4,7,10-tetrazacyclotridecan-11-one?
1,4,7,10-tetrazacyclotridecan-11-one has a molecular weight of 200.29 g/mol, XLogP of -1.72, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrazacyclotridecan-11-one is sourced from PubChem (CID 12059274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).