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

C7H7ClN4O — CID 175412597

IUPAC4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene
SMILESClc1nc2nc(n1)N1CCOC2C1
InChIInChI=1S/C7H7ClN4O/c8-6-9-5-4-3-12(1-2-13-4)7(10-5)11-6/h4H,1-3H2
InChIKeyROLUZPORQHXLDQ-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.42
Rot. Bonds

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

4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene (PubChem CID 175412597) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 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.

Molecular Properties

Compound Name4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene
PubChem CID175412597
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene
SMILESClc1nc2nc(n1)N1CCOC2C1
InChIInChI=1S/C7H7ClN4O/c8-6-9-5-4-3-12(1-2-13-4)7(10-5)11-6/h4H,1-3H2
InChIKeyROLUZPORQHXLDQ-UHFFFAOYSA-N
XLogP0.42
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene;pyrrolidine
CID 175412596

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?
The IUPAC name of 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene (CID 175412597) is 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene.
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?
The canonical SMILES for 4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene is 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?
The InChIKey is ROLUZPORQHXLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c8-6-9-5-4-3-12(1-2-13-4)7(10-5)11-6/h4H,1-3H2.
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?
4-chloro-8-oxa-1,3,5,12-tetrazatricyclo[5.3.1.12,6]dodeca-2,4,6(12)-triene has a molecular weight of 198.61 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 175412597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).