3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one

C13H14ClN3O3 — CID 177323780

IUPAC3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(Oc2c(O)cc(N)cc2Cl)n[nH]c1=O
InChIInChI=1S/C13H14ClN3O3/c1-6(2)8-5-11(16-17-13(8)19)20-12-9(14)3-7(15)4-10(12)18/h3-6,18H,15H2,1-2H3,(H,17,19)
InChIKeyXYJDVGSZXWABFX-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.63
Rot. Bonds3

About 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one

3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one (PubChem CID 177323780) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one
PubChem CID177323780
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(Oc2c(O)cc(N)cc2Cl)n[nH]c1=O
InChIInChI=1S/C13H14ClN3O3/c1-6(2)8-5-11(16-17-13(8)19)20-12-9(14)3-7(15)4-10(12)18/h3-6,18H,15H2,1-2H3,(H,17,19)
InChIKeyXYJDVGSZXWABFX-UHFFFAOYSA-N
XLogP2.63
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-bromo-6-chlorophenoxy)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 156635863
3-(4-amino-2,6-dichlorophenoxy)-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 162467561
[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
CID 155637453
3-(2,6-dichlorophenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 141161888
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 15981207
5-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2-oxazol-3-one
CID 146402576
2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid
CID 91399578
N-[3,5-dichloro-2-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetamide
CID 153374508
3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-6-one
CID 167605596
3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
CID 155296007
1-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-2-methylcyclopropane-1-carboxylic acid
CID 175418628
3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 166007584

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one (CID 177323780) is 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one is CC(C)c1cc(Oc2c(O)cc(N)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is XYJDVGSZXWABFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-6(2)8-5-11(16-17-13(8)19)20-12-9(14)3-7(15)4-10(12)18/h3-6,18H,15H2,1-2H3,(H,17,19).
What are the key properties of 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one?
3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 295.73 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 177323780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).