[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine

C9H9BrN2O — CID 118825667

IUPAC[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine
SMILESNCc1nc2ccc(CBr)cc2o1
InChIInChI=1S/C9H9BrN2O/c10-4-6-1-2-7-8(3-6)13-9(5-11)12-7/h1-3H,4-5,11H2
InChIKeyZJLHMYVKKNFRQJ-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.18
Rot. Bonds2

About [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine

[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine (PubChem CID 118825667) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine.

Molecular Properties

Compound Name[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine
PubChem CID118825667
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine
SMILESNCc1nc2ccc(CBr)cc2o1
InChIInChI=1S/C9H9BrN2O/c10-4-6-1-2-7-8(3-6)13-9(5-11)12-7/h1-3H,4-5,11H2
InChIKeyZJLHMYVKKNFRQJ-UHFFFAOYSA-N
XLogP2.18
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine?
The IUPAC name of [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine (CID 118825667) is [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine.
What is the SMILES notation for [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine?
The canonical SMILES for [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine is NCc1nc2ccc(CBr)cc2o1.
What is the InChIKey of [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine?
The InChIKey is ZJLHMYVKKNFRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c10-4-6-1-2-7-8(3-6)13-9(5-11)12-7/h1-3H,4-5,11H2.
What are the key properties of [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine?
[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine has a molecular weight of 241.09 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine is sourced from PubChem (CID 118825667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).