4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one

C14H18ClN3O — CID 47464199

IUPAC4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CC3CC4CC(C3)CC2C4)c1Cl
InChIInChI=1S/C14H18ClN3O/c15-13-12(6-16-17-14(13)19)18-7-10-2-8-1-9(3-10)5-11(18)4-8/h6,8-11H,1-5,7H2,(H,17,19)
InChIKeyDXOSRNLKNZCECE-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.44
Rot. Bonds1

About 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one

4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one (PubChem CID 47464199) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one
PubChem CID47464199
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CC3CC4CC(C3)CC2C4)c1Cl
InChIInChI=1S/C14H18ClN3O/c15-13-12(6-16-17-14(13)19)18-7-10-2-8-1-9(3-10)5-11(18)4-8/h6,8-11H,1-5,7H2,(H,17,19)
InChIKeyDXOSRNLKNZCECE-UHFFFAOYSA-N
XLogP2.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one (CID 47464199) is 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(N2CC3CC4CC(C3)CC2C4)c1Cl.
What is the InChIKey of 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one?
The InChIKey is DXOSRNLKNZCECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-13-12(6-16-17-14(13)19)18-7-10-2-8-1-9(3-10)5-11(18)4-8/h6,8-11H,1-5,7H2,(H,17,19).
What are the key properties of 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one?
4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one has a molecular weight of 279.77 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 47464199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).