6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one

C12H13BrN4O2 — CID 70342033

IUPAC6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Br)c(N3CCN=C3N)cc21
InChIInChI=1S/C12H13BrN4O2/c1-16-9-5-8(17-3-2-15-12(17)14)7(13)4-10(9)19-6-11(16)18/h4-5H,2-3,6H2,1H3,(H2,14,15)
InChIKeyUHOXCPRXANTGLJ-UHFFFAOYSA-N
MW325.17 g/mol
LogP0.94
Rot. Bonds1

About 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one

6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one (PubChem CID 70342033) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one
PubChem CID70342033
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(Br)c(N3CCN=C3N)cc21
InChIInChI=1S/C12H13BrN4O2/c1-16-9-5-8(17-3-2-15-12(17)14)7(13)4-10(9)19-6-11(16)18/h4-5H,2-3,6H2,1H3,(H2,14,15)
InChIKeyUHOXCPRXANTGLJ-UHFFFAOYSA-N
XLogP0.94
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-methyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzoxazin-3-one
CID 82230734
8-bromo-5,7-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233528
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-bromo-4,7,8-trimethyl-1,4-benzoxazin-3-one
CID 82233498
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 10610532
6-(3-aminooxetan-3-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116872667
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one (CID 70342033) is 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(Br)c(N3CCN=C3N)cc21.
What is the InChIKey of 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is UHOXCPRXANTGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-16-9-5-8(17-3-2-15-12(17)14)7(13)4-10(9)19-6-11(16)18/h4-5H,2-3,6H2,1H3,(H2,14,15).
What are the key properties of 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one?
6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 325.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-4,5-dihydroimidazol-1-yl)-7-bromo-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 70342033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).