2-[(3-bromophenyl)methyl]-1,3-benzoxazole

C14H10BrNO — CID 82489683

IUPAC2-[(3-bromophenyl)methyl]-1,3-benzoxazole
SMILESBrc1cccc(Cc2nc3ccccc3o2)c1
InChIInChI=1S/C14H10BrNO/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2
InChIKeyWQHSQZCRQKJIJN-UHFFFAOYSA-N
MW288.14 g/mol
LogP4.18
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1,3-benzoxazole

2-[(3-bromophenyl)methyl]-1,3-benzoxazole (PubChem CID 82489683) has the molecular formula C14H10BrNO and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,3-benzoxazole
PubChem CID82489683
Molecular FormulaC14H10BrNO
Molecular Weight288.14 g/mol
Exact Mass286.99
IUPAC Name2-[(3-bromophenyl)methyl]-1,3-benzoxazole
SMILESBrc1cccc(Cc2nc3ccccc3o2)c1
InChIInChI=1S/C14H10BrNO/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2
InChIKeyWQHSQZCRQKJIJN-UHFFFAOYSA-N
XLogP4.18
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)methyl]-1,3-benzoxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,3-benzoxazole?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,3-benzoxazole (CID 82489683) is 2-[(3-bromophenyl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,3-benzoxazole is Brc1cccc(Cc2nc3ccccc3o2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,3-benzoxazole?
The InChIKey is WQHSQZCRQKJIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO/c15-11-5-3-4-10(8-11)9-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-1,3-benzoxazole?
2-[(3-bromophenyl)methyl]-1,3-benzoxazole has a molecular weight of 288.14 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 82489683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).