4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one

C14H22ClN3O2 — CID 133308949

IUPAC4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)C1OCCCC1CNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C14H22ClN3O2/c1-14(2,3)12-9(5-4-6-20-12)7-16-10-8-17-18-13(19)11(10)15/h8-9,12H,4-7H2,1-3H3,(H2,16,18,19)
InChIKeyWAKKELLJUOGICZ-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.68
Rot. Bonds3

About 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one

4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one (PubChem CID 133308949) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one
PubChem CID133308949
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)C1OCCCC1CNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C14H22ClN3O2/c1-14(2,3)12-9(5-4-6-20-12)7-16-10-8-17-18-13(19)11(10)15/h8-9,12H,4-7H2,1-3H3,(H2,16,18,19)
InChIKeyWAKKELLJUOGICZ-UHFFFAOYSA-N
XLogP2.68
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one (CID 133308949) is 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one is CC(C)(C)C1OCCCC1CNc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is WAKKELLJUOGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-14(2,3)12-9(5-4-6-20-12)7-16-10-8-17-18-13(19)11(10)15/h8-9,12H,4-7H2,1-3H3,(H2,16,18,19).
What are the key properties of 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 299.80 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butyloxan-3-yl)methylamino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 133308949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).