3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride

C15H15ClN2O3 — CID 82445899

IUPAC3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
SMILESCC(C)COc1ccccc1-c1cc(C(=O)Cl)c(=O)[nH]n1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)8-21-13-6-4-3-5-10(13)12-7-11(14(16)19)15(20)18-17-12/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyBBMNEIHYIZYQEK-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.85
Rot. Bonds5

About 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride

3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride (PubChem CID 82445899) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride.

Molecular Properties

Compound Name3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
PubChem CID82445899
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
SMILESCC(C)COc1ccccc1-c1cc(C(=O)Cl)c(=O)[nH]n1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)8-21-13-6-4-3-5-10(13)12-7-11(14(16)19)15(20)18-17-12/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyBBMNEIHYIZYQEK-UHFFFAOYSA-N
XLogP2.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
CID 82446055
3-(2-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445826
2-methyl-6-[2-(2-methylpropoxy)phenyl]-3-oxopyridazine-4-carboxylic acid
CID 82444166
2-methyl-4-[2-(2-methylpropoxy)phenyl]-1H-pyrimidin-6-one
CID 137084101
3-(2-methoxy-5-methylphenyl)-6-oxo-1H-pyridazine-5-carbonyl chloride
CID 82446389
2-(2-ethoxyphenyl)-6-methylquinoline-4-carbonyl chloride
CID 46779305
3-(chloromethyl)-2-methyl-6-[2-(2-methylpropoxy)phenyl]pyridine
CID 82452946
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
3-(2,4-dimethoxyphenyl)-6-oxo-1H-pyridazine-5-carbohydrazide
CID 82446236
sulfanyl 2-(2-methylpropoxy)benzoate
CID 166873129
5-(ethylaminomethyl)-3-(2-propoxyphenyl)-1H-pyridazin-6-one
CID 82445862
ethyl 3-(2-fluorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 121205182

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
The IUPAC name of 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride (CID 82445899) is 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride.
What is the SMILES notation for 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
The canonical SMILES for 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride is CC(C)COc1ccccc1-c1cc(C(=O)Cl)c(=O)[nH]n1.
What is the InChIKey of 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
The InChIKey is BBMNEIHYIZYQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9(2)8-21-13-6-4-3-5-10(13)12-7-11(14(16)19)15(20)18-17-12/h3-7,9H,8H2,1-2H3,(H,18,20).
What are the key properties of 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride has a molecular weight of 306.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride is sourced from PubChem (CID 82445899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).