5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one

C11H9BrN4O2 — CID 116835342

IUPAC5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2oc(=O)[nH]c2c1)c1ncc(Br)[nH]1
InChIInChI=1S/C11H9BrN4O2/c12-8-4-14-10(16-8)9(13)5-1-2-7-6(3-5)15-11(17)18-7/h1-4,9H,13H2,(H,14,16)(H,15,17)
InChIKeyAIZBFTBWZYPPIG-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.65
Rot. Bonds2

About 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one

5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116835342) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID116835342
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNC(c1ccc2oc(=O)[nH]c2c1)c1ncc(Br)[nH]1
InChIInChI=1S/C11H9BrN4O2/c12-8-4-14-10(16-8)9(13)5-1-2-7-6(3-5)15-11(17)18-7/h1-4,9H,13H2,(H,14,16)(H,15,17)
InChIKeyAIZBFTBWZYPPIG-UHFFFAOYSA-N
XLogP1.65
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
CID 116835096
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 116936812
(5-bromo-1H-imidazol-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116835256
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
6-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116835290
5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
CID 116834888
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
2-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833505
6-[amino-(2-bromophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322363
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 116835342) is 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one is NC(c1ccc2oc(=O)[nH]c2c1)c1ncc(Br)[nH]1.
What is the InChIKey of 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AIZBFTBWZYPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c12-8-4-14-10(16-8)9(13)5-1-2-7-6(3-5)15-11(17)18-7/h1-4,9H,13H2,(H,14,16)(H,15,17).
What are the key properties of 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one?
5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 309.12 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116835342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).