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

C9H9BrN2O2 — CID 116947662

IUPAC5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(N)Br)cc21
InChIInChI=1S/C9H9BrN2O2/c1-12-6-4-5(8(10)11)2-3-7(6)14-9(12)13/h2-4,8H,11H2,1H3
InChIKeyDIKWSISWIPMXRJ-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.48
Rot. Bonds1

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

5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116947662) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116947662
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(N)Br)cc21
InChIInChI=1S/C9H9BrN2O2/c1-12-6-4-5(8(10)11)2-3-7(6)14-9(12)13/h2-4,8H,11H2,1H3
InChIKeyDIKWSISWIPMXRJ-UHFFFAOYSA-N
XLogP1.48
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
3-methyl-5-[1-(methylamino)-2-oxopropyl]-1,3-benzoxazol-2-one
CID 116955912
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116859488
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355
3-methyl-5-(1-piperazin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82500900

Frequently Asked Questions

What is the IUPAC name of 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 116947662) is 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(N)Br)cc21.
What is the InChIKey of 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DIKWSISWIPMXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-12-6-4-5(8(10)11)2-3-7(6)14-9(12)13/h2-4,8H,11H2,1H3.
What are the key properties of 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one?
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 257.09 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116947662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).