2-(bromomethyl)-5-butoxy-1,3-benzoxazole

C12H14BrNO2 — CID 89057547

IUPAC2-(bromomethyl)-5-butoxy-1,3-benzoxazole
SMILESCCCCOc1ccc2oc(CBr)nc2c1
InChIInChI=1S/C12H14BrNO2/c1-2-3-6-15-9-4-5-11-10(7-9)14-12(8-13)16-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyHASLVNWNCGIAAW-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.90
Rot. Bonds5

About 2-(bromomethyl)-5-butoxy-1,3-benzoxazole

2-(bromomethyl)-5-butoxy-1,3-benzoxazole (PubChem CID 89057547) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(bromomethyl)-5-butoxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-(bromomethyl)-5-butoxy-1,3-benzoxazole
PubChem CID89057547
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(bromomethyl)-5-butoxy-1,3-benzoxazole
SMILESCCCCOc1ccc2oc(CBr)nc2c1
InChIInChI=1S/C12H14BrNO2/c1-2-3-6-15-9-4-5-11-10(7-9)14-12(8-13)16-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyHASLVNWNCGIAAW-UHFFFAOYSA-N
XLogP3.90
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethyl-1,3-benzoxazol-5-yl)oxy]propan-1-amine
CID 117098165
5-ethoxy-2-[(5-ethoxy-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468058
5-butoxy-2-[4-(5-butoxy-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 71366890
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
8-butoxy-1,4-dimethylphenoxazin-3-one
CID 90435284
2-ethyl-5-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 45095365
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde
CID 118831518
2-(pentoxymethyl)-1,3-benzoxazol-5-amine
CID 79972338
2-butyl-5-chloro-1,3-benzoxazole
CID 3726019
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
5-butoxy-2H-benzotriazole
CID 14093895

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-butoxy-1,3-benzoxazole?
The IUPAC name of 2-(bromomethyl)-5-butoxy-1,3-benzoxazole (CID 89057547) is 2-(bromomethyl)-5-butoxy-1,3-benzoxazole.
What is the SMILES notation for 2-(bromomethyl)-5-butoxy-1,3-benzoxazole?
The canonical SMILES for 2-(bromomethyl)-5-butoxy-1,3-benzoxazole is CCCCOc1ccc2oc(CBr)nc2c1.
What is the InChIKey of 2-(bromomethyl)-5-butoxy-1,3-benzoxazole?
The InChIKey is HASLVNWNCGIAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-3-6-15-9-4-5-11-10(7-9)14-12(8-13)16-11/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 2-(bromomethyl)-5-butoxy-1,3-benzoxazole?
2-(bromomethyl)-5-butoxy-1,3-benzoxazole has a molecular weight of 284.15 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-butoxy-1,3-benzoxazole is sourced from PubChem (CID 89057547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).