2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole

C15H12BrNO — CID 23459165

IUPAC2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
SMILESCC(Br)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H12BrNO/c1-10(16)11-6-8-12(9-7-11)15-17-13-4-2-3-5-14(13)18-15/h2-10H,1H3
InChIKeyHGHGWDSLOJYSNO-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.95
Rot. Bonds2

About 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole

2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole (PubChem CID 23459165) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
PubChem CID23459165
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole
SMILESCC(Br)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H12BrNO/c1-10(16)11-6-8-12(9-7-11)15-17-13-4-2-3-5-14(13)18-15/h2-10H,1H3
InChIKeyHGHGWDSLOJYSNO-UHFFFAOYSA-N
XLogP4.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 14093478
2-pyridin-4-yl-1,3-benzoxazole
CID 16804
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-(3,5-dimethylphenyl)-1,3-benzoxazole
CID 23722944
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole
CID 50849649

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole (CID 23459165) is 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole is CC(Br)c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole?
The InChIKey is HGHGWDSLOJYSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c1-10(16)11-6-8-12(9-7-11)15-17-13-4-2-3-5-14(13)18-15/h2-10H,1H3.
What are the key properties of 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole?
2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole has a molecular weight of 302.17 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromoethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 23459165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).