4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine

C11H16ClN5O — CID 175412596

IUPAC4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine
SMILESC1CCNC1.Clc1nc2nc(n1)N1CCOC2C1
InChIInChI=1S/C7H7ClN4O.C4H9N/c8-6-9-5-4-3-12(1-2-13-4)7(10-5)11-6;1-2-4-5-3-1/h4H,1-3H2;5H,1-4H2
InChIKeyYKABWRLNUZBJDI-UHFFFAOYSA-N
MW269.74 g/mol
LogP0.79
Rot. Bonds

About 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine

4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine (PubChem CID 175412596) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine.

Molecular Properties

Compound Name4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine
PubChem CID175412596
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine
SMILESC1CCNC1.Clc1nc2nc(n1)N1CCOC2C1
InChIInChI=1S/C7H7ClN4O.C4H9N/c8-6-9-5-4-3-12(1-2-13-4)7(10-5)11-6;1-2-4-5-3-1/h4H,1-3H2;5H,1-4H2
InChIKeyYKABWRLNUZBJDI-UHFFFAOYSA-N
XLogP0.79
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine?
The IUPAC name of 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine (CID 175412596) is 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine.
What is the SMILES notation for 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine?
The canonical SMILES for 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine is C1CCNC1.Clc1nc2nc(n1)N1CCOC2C1.
What is the InChIKey of 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine?
The InChIKey is YKABWRLNUZBJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O.C4H9N/c8-6-9-5-4-3-12(1-2-13-4)7(10-5)11-6;1-2-4-5-3-1/h4H,1-3H2;5H,1-4H2.
What are the key properties of 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine?
4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine has a molecular weight of 269.74 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine is sourced from PubChem (CID 175412596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).