methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate

C10H8BrNO3 — CID 19917455

IUPACmethyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(CBr)nc2c1
InChIInChI=1S/C10H8BrNO3/c1-14-10(13)6-2-3-8-7(4-6)12-9(5-11)15-8/h2-4H,5H2,1H3
InChIKeyXTMCJSKHRKBPBS-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.51
Rot. Bonds2

About methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate

methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 19917455) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
PubChem CID19917455
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(CBr)nc2c1
InChIInChI=1S/C10H8BrNO3/c1-14-10(13)6-2-3-8-7(4-6)12-9(5-11)15-8/h2-4H,5H2,1H3
InChIKeyXTMCJSKHRKBPBS-UHFFFAOYSA-N
XLogP2.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate (CID 19917455) is methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(CBr)nc2c1.
What is the InChIKey of methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is XTMCJSKHRKBPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-14-10(13)6-2-3-8-7(4-6)12-9(5-11)15-8/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate?
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 270.08 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 19917455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).