6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one

C13H13N3O2 — CID 19806587

IUPAC6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCc1cn(-c2ccc3c(c2)COC(=O)N3)c(C)n1
InChIInChI=1S/C13H13N3O2/c1-8-6-16(9(2)14-8)11-3-4-12-10(5-11)7-18-13(17)15-12/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyYLTSOGRGOHOKHS-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.55
Rot. Bonds1

About 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one

6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 19806587) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID19806587
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCc1cn(-c2ccc3c(c2)COC(=O)N3)c(C)n1
InChIInChI=1S/C13H13N3O2/c1-8-6-16(9(2)14-8)11-3-4-12-10(5-11)7-18-13(17)15-12/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyYLTSOGRGOHOKHS-UHFFFAOYSA-N
XLogP2.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,4-dimethylimidazol-1-yl)-2,3-dihydro-1H-indole
CID 82512522
6-(2,4-dimethylimidazol-1-yl)-1,2,3,4-tetrahydroquinoline
CID 82512894
7-methyl-1,4-dihydro-3,1-benzoxazin-2-one;molecular hydrogen
CID 144928838
3-(2,4-dimethylimidazol-1-yl)aniline
CID 82512201
N-[4-(methylamino)cyclohexyl]-2-oxo-1,4-dihydro-3,1-benzoxazine-6-carboxamide
CID 167903240
7-methyl-4,5-dihydro-1H-3,1-benzoxazepin-2-one
CID 143125369
7-propan-2-yl-1,4-dihydro-3,1-benzoxazin-2-one
CID 135209315
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
7-bromo-1,4-dihydro-3,1-benzoxazin-2-one
CID 46856485
5-(2-cyclopropyl-4-methylimidazol-1-yl)-1H-indazole
CID 172763000
1-tert-butyl-3-methyl-N-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 146102286
5-(2,6-dimethylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dihydroindol-2-one
CID 134472554

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one (CID 19806587) is 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one is Cc1cn(-c2ccc3c(c2)COC(=O)N3)c(C)n1.
What is the InChIKey of 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is YLTSOGRGOHOKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-6-16(9(2)14-8)11-3-4-12-10(5-11)7-18-13(17)15-12/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one?
6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 243.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylimidazol-1-yl)-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 19806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).