5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one

C15H24ClN3O2 — CID 133308904

IUPAC5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2CCCOC2C(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C15H24ClN3O2/c1-15(2,3)13-10(6-5-7-21-13)8-17-11-9-18-19(4)14(20)12(11)16/h9-10,13,17H,5-8H2,1-4H3
InChIKeyFAXBXRLXTCDVEH-UHFFFAOYSA-N
MW313.83 g/mol
LogP2.69
Rot. Bonds3

About 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one

5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one (PubChem CID 133308904) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one
PubChem CID133308904
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NCC2CCCOC2C(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C15H24ClN3O2/c1-15(2,3)13-10(6-5-7-21-13)8-17-11-9-18-19(4)14(20)12(11)16/h9-10,13,17H,5-8H2,1-4H3
InChIKeyFAXBXRLXTCDVEH-UHFFFAOYSA-N
XLogP2.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one (CID 133308904) is 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(NCC2CCCOC2C(C)(C)C)c(Cl)c1=O.
What is the InChIKey of 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is FAXBXRLXTCDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-15(2,3)13-10(6-5-7-21-13)8-17-11-9-18-19(4)14(20)12(11)16/h9-10,13,17H,5-8H2,1-4H3.
What are the key properties of 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one?
5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 313.83 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyloxan-3-yl)methylamino]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 133308904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).