5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one

C13H13BrN4O2 — CID 84611082

IUPAC5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNCc1[nH]c(Br)nc1-c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H13BrN4O2/c1-15-6-8-11(17-12(14)16-8)7-3-4-10-9(5-7)18(2)13(19)20-10/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyLLDXKGSCTYTUQW-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.00
Rot. Bonds3

About 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one

5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 84611082) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID84611082
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNCc1[nH]c(Br)nc1-c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H13BrN4O2/c1-15-6-8-11(17-12(14)16-8)7-3-4-10-9(5-7)18(2)13(19)20-10/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyLLDXKGSCTYTUQW-UHFFFAOYSA-N
XLogP2.00
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-bromo-5-(methylaminomethyl)-1H-pyrazol-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 84611108
1-[2-bromo-4-(3-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]-N-methylmethanamine
CID 84608935
3-methyl-5-(4-methylphenyl)-1,3-benzoxazol-2-one
CID 134527822
3-methyl-5-(2-oxo-1,3-dihydroimidazol-4-yl)-1,3-benzoxazol-2-one
CID 116879745
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
3-methyl-5-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 82493952
5-(3-chloro-1,2,4-triazin-6-yl)-3-methyl-1,3-benzoxazol-2-one
CID 169260365
2-[2-bromo-4-(1-methylbenzimidazol-5-yl)-1H-imidazol-5-yl]ethanamine
CID 84604064
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
1-[2-bromo-4-(2-methoxy-4,5-dimethylphenyl)-1H-imidazol-5-yl]-N-methylmethanamine
CID 84605929

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one (CID 84611082) is 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one is CNCc1[nH]c(Br)nc1-c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is LLDXKGSCTYTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-15-6-8-11(17-12(14)16-8)7-3-4-10-9(5-7)18(2)13(19)20-10/h3-5,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 337.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-5-(methylaminomethyl)-1H-imidazol-4-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 84611082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).