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

C15H15ClN2O3 — CID 82446055

IUPAC3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
SMILESCC(C)COc1cccc(-c2cc(C(=O)Cl)c(=O)[nH]n2)c1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)8-21-11-5-3-4-10(6-11)13-7-12(14(16)19)15(20)18-17-13/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyOQKZHLCSMTYTBA-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.85
Rot. Bonds5

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

3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride (PubChem CID 82446055) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride.

Molecular Properties

Compound Name3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
PubChem CID82446055
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
SMILESCC(C)COc1cccc(-c2cc(C(=O)Cl)c(=O)[nH]n2)c1
InChIInChI=1S/C15H15ClN2O3/c1-9(2)8-21-11-5-3-4-10(6-11)13-7-12(14(16)19)15(20)18-17-13/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyOQKZHLCSMTYTBA-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-[2-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride
CID 82445899
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
4-acetyl-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyridazin-3-one
CID 82444294
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
3-(2-methylpropoxy)benzoyl chloride
CID 4772728
3-[[3-[3-(2-methylpropoxy)phenyl]-1H-pyrazol-5-yl]methoxy]aniline
CID 54852082
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880
3-[3-(3-ethoxyphenyl)-6-oxo-1H-pyridazin-5-yl]propanoic acid
CID 82445963
1-methyl-3-[3-(2-methylpropoxy)phenyl]benzene
CID 144804713
5-(methylaminomethyl)-3-[4-(2-methylpropoxy)phenyl]-1H-pyridazin-6-one
CID 82446197
5-(bromomethyl)-3-(3-methoxyphenyl)-1H-pyridazin-6-one
CID 82445918
(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
CID 82445988

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
The IUPAC name of 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride (CID 82446055) is 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride.
What is the SMILES notation for 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
The canonical SMILES for 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride is CC(C)COc1cccc(-c2cc(C(=O)Cl)c(=O)[nH]n2)c1.
What is the InChIKey of 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
The InChIKey is OQKZHLCSMTYTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9(2)8-21-11-5-3-4-10(6-11)13-7-12(14(16)19)15(20)18-17-13/h3-7,9H,8H2,1-2H3,(H,18,20).
What are the key properties of 3-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride?
3-[3-(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-[3-(2-methylpropoxy)phenyl]-6-oxo-1H-pyridazine-5-carbonyl chloride is sourced from PubChem (CID 82446055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).