3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C14H16ClFN2O — CID 155485908

IUPAC3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1=C(F)C(C2=NNC(=O)CC2C)=CC(Cl)=CC1
InChIInChI=1S/C14H16ClFN2O/c1-3-9-4-5-10(15)7-11(13(9)16)14-8(2)6-12(19)17-18-14/h5,7-8H,3-4,6H2,1-2H3,(H,17,19)
InChIKeyCEUGNQCPHOFZHJ-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.58
Rot. Bonds2

About 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 155485908) has the molecular formula C14H16ClFN2O and a molecular weight of 282.75 g/mol. Its IUPAC name is 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID155485908
Molecular FormulaC14H16ClFN2O
Molecular Weight282.75 g/mol
Exact Mass282.09
IUPAC Name3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC1=C(F)C(C2=NNC(=O)CC2C)=CC(Cl)=CC1
InChIInChI=1S/C14H16ClFN2O/c1-3-9-4-5-10(15)7-11(13(9)16)14-8(2)6-12(19)17-18-14/h5,7-8H,3-4,6H2,1-2H3,(H,17,19)
InChIKeyCEUGNQCPHOFZHJ-UHFFFAOYSA-N
XLogP3.58
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 155485908) is 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCC1=C(F)C(C2=NNC(=O)CC2C)=CC(Cl)=CC1.
What is the InChIKey of 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is CEUGNQCPHOFZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O/c1-3-9-4-5-10(15)7-11(13(9)16)14-8(2)6-12(19)17-18-14/h5,7-8H,3-4,6H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 282.75 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 155485908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).