4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one

C14H20ClN3O — CID 82213986

IUPAC4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one
SMILESCC1(C)CC2CC(C)(CN2c2c(Cl)cn[nH]c2=O)C1
InChIInChI=1S/C14H20ClN3O/c1-13(2)4-9-5-14(3,7-13)8-18(9)11-10(15)6-16-17-12(11)19/h6,9H,4-5,7-8H2,1-3H3,(H,17,19)
InChIKeyQLNGQMYEQVBYAH-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.83
Rot. Bonds1

About 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one

4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one (PubChem CID 82213986) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one
PubChem CID82213986
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one
SMILESCC1(C)CC2CC(C)(CN2c2c(Cl)cn[nH]c2=O)C1
InChIInChI=1S/C14H20ClN3O/c1-13(2)4-9-5-14(3,7-13)8-18(9)11-10(15)6-16-17-12(11)19/h6,9H,4-5,7-8H2,1-3H3,(H,17,19)
InChIKeyQLNGQMYEQVBYAH-UHFFFAOYSA-N
XLogP2.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one with MolForge

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Related Compounds

4-chloro-2-phenyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pyridazin-3-one
CID 2324131
4-chloro-5-(2-methylpiperidin-1-yl)-1H-pyridazin-6-one
CID 82213966
4-chloro-5-(2,6-dimethylmorpholin-4-yl)-1H-pyridazin-6-one
CID 82213969
(1R,5R)-6-[(4-chlorophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50937998
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
7-chloro-4-methyl-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline
CID 98113090
(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 77086156
4-(trifluoromethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-3H-quinolin-2-one
CID 91145663
4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]-5H-pyrrolo[3,2-d]pyrimidine
CID 138380505
(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 98126003
6-[6-(azepan-1-yl)-5-nitropyrimidin-4-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 23489702
(1S,5R)-1,3,3,6-tetramethyl-6-azabicyclo[3.2.1]octane
CID 59895923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one?
The IUPAC name of 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one (CID 82213986) is 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one?
The canonical SMILES for 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one is CC1(C)CC2CC(C)(CN2c2c(Cl)cn[nH]c2=O)C1.
What is the InChIKey of 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one?
The InChIKey is QLNGQMYEQVBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-13(2)4-9-5-14(3,7-13)8-18(9)11-10(15)6-16-17-12(11)19/h6,9H,4-5,7-8H2,1-3H3,(H,17,19).
What are the key properties of 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one?
4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one has a molecular weight of 281.79 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 82213986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).