3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one

C16H19ClN2O2 — CID 18440206

IUPAC3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
SMILESCCC(CC)Oc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-3-13(4-2)21-15-10-11(5-7-14(15)17)9-12-6-8-16(20)19-18-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyMXUGTLCQPMVSSL-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.58
Rot. Bonds6

About 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one

3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one (PubChem CID 18440206) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
PubChem CID18440206
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one
SMILESCCC(CC)Oc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-3-13(4-2)21-15-10-11(5-7-14(15)17)9-12-6-8-16(20)19-18-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyMXUGTLCQPMVSSL-UHFFFAOYSA-N
XLogP3.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one (CID 18440206) is 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one is CCC(CC)Oc1cc(Cc2ccc(=O)[nH]n2)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one?
The InChIKey is MXUGTLCQPMVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-13(4-2)21-15-10-11(5-7-14(15)17)9-12-6-8-16(20)19-18-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one?
3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one has a molecular weight of 306.79 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-pentan-3-yloxyphenyl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 18440206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).