2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one

C16H19N3O3 — CID 14875707

IUPAC2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)OC(C)(C)C(=O)N2C
InChIInChI=1S/C16H19N3O3/c1-9-7-13(20)17-18-14(9)10-5-6-11-12(8-10)22-16(2,3)15(21)19(11)4/h5-6,8-9H,7H2,1-4H3,(H,17,20)
InChIKeyMCAMXXSHFLATKY-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.68
Rot. Bonds1

About 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one

2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one (PubChem CID 14875707) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one
PubChem CID14875707
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)OC(C)(C)C(=O)N2C
InChIInChI=1S/C16H19N3O3/c1-9-7-13(20)17-18-14(9)10-5-6-11-12(8-10)22-16(2,3)15(21)19(11)4/h5-6,8-9H,7H2,1-4H3,(H,17,20)
InChIKeyMCAMXXSHFLATKY-UHFFFAOYSA-N
XLogP1.68
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9816616
CID 14875705
CID 14875705
CID 15599410
CID 15599410
CID 15599419
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CID 15599420
CID 15599420
CID 15599429
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CID 15599430
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CID 15599436
CID 15599436

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one (CID 14875707) is 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one is CC1CC(=O)NN=C1c1ccc2c(c1)OC(C)(C)C(=O)N2C.
What is the InChIKey of 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one?
The InChIKey is MCAMXXSHFLATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9-7-13(20)17-18-14(9)10-5-6-11-12(8-10)22-16(2,3)15(21)19(11)4/h5-6,8-9H,7H2,1-4H3,(H,17,20).
What are the key properties of 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one?
2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one has a molecular weight of 301.35 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-7-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 14875707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).