5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione

C13H12F2N2O3 — CID 71272055

IUPAC5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione
SMILESO=c1[nH][nH]cc(CCc2ccc(OC(F)F)cc2)c1=O
InChIInChI=1S/C13H12F2N2O3/c14-13(15)20-10-5-2-8(3-6-10)1-4-9-7-16-17-12(19)11(9)18/h2-3,5-7,13H,1,4H2,(H,16,18)(H,17,19)
InChIKeyXHARJBTVMQWJSE-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.45
Rot. Bonds5

About 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione

5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione (PubChem CID 71272055) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione.

Molecular Properties

Compound Name5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione
PubChem CID71272055
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione
SMILESO=c1[nH][nH]cc(CCc2ccc(OC(F)F)cc2)c1=O
InChIInChI=1S/C13H12F2N2O3/c14-13(15)20-10-5-2-8(3-6-10)1-4-9-7-16-17-12(19)11(9)18/h2-3,5-7,13H,1,4H2,(H,16,18)(H,17,19)
InChIKeyXHARJBTVMQWJSE-UHFFFAOYSA-N
XLogP1.45
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
3-[4-(difluoromethoxy)phenyl]-N-methylsulfonylpropanamide
CID 146154209
5-[4-(difluoromethoxy)phenyl]-3-methylpent-2-en-1-amine
CID 76997203
1-(difluoromethoxy)-4-(propylsulfonylmethyl)benzene
CID 18337001
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946
5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2,3-trimethoxybenzene
CID 137454177

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione?
The IUPAC name of 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione (CID 71272055) is 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione.
What is the SMILES notation for 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione?
The canonical SMILES for 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione is O=c1[nH][nH]cc(CCc2ccc(OC(F)F)cc2)c1=O.
What is the InChIKey of 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione?
The InChIKey is XHARJBTVMQWJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c14-13(15)20-10-5-2-8(3-6-10)1-4-9-7-16-17-12(19)11(9)18/h2-3,5-7,13H,1,4H2,(H,16,18)(H,17,19).
What are the key properties of 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione?
5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione has a molecular weight of 282.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2-dihydropyridazine-3,4-dione is sourced from PubChem (CID 71272055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).