6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one

C12H11BrN4O2 — CID 116835096

IUPAC6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNCC(c1ccc2[nH]c(=O)oc2c1)c1ncc(Br)[nH]1
InChIInChI=1S/C12H11BrN4O2/c13-10-5-15-11(17-10)7(4-14)6-1-2-8-9(3-6)19-12(18)16-8/h1-3,5,7H,4,14H2,(H,15,17)(H,16,18)
InChIKeyTZKFWJDLPWFTBY-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.70
Rot. Bonds3

About 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one

6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116835096) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID116835096
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESNCC(c1ccc2[nH]c(=O)oc2c1)c1ncc(Br)[nH]1
InChIInChI=1S/C12H11BrN4O2/c13-10-5-15-11(17-10)7(4-14)6-1-2-8-9(3-6)19-12(18)16-8/h1-3,5,7H,4,14H2,(H,15,17)(H,16,18)
InChIKeyTZKFWJDLPWFTBY-UHFFFAOYSA-N
XLogP1.70
TPSA100.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116835342
5-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-1,3-dihydroindol-2-one
CID 116835058
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
5-[2-amino-1-(1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one
CID 116834888
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
2-(5-bromo-1H-imidazol-2-yl)-2-(4-butan-2-ylphenyl)ethanamine
CID 116835043
2-(5-bromo-1H-imidazol-2-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanamine
CID 116835081
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one (CID 116835096) is 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one is NCC(c1ccc2[nH]c(=O)oc2c1)c1ncc(Br)[nH]1.
What is the InChIKey of 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is TZKFWJDLPWFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-10-5-15-11(17-10)7(4-14)6-1-2-8-9(3-6)19-12(18)16-8/h1-3,5,7H,4,14H2,(H,15,17)(H,16,18).
What are the key properties of 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one?
6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 323.15 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-1-(5-bromo-1H-imidazol-2-yl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116835096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).