2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole

C14H9BrClNO — CID 14074210

IUPAC2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
SMILESClc1ccc2oc(-c3ccc(CBr)cc3)nc2c1
InChIInChI=1S/C14H9BrClNO/c15-8-9-1-3-10(4-2-9)14-17-12-7-11(16)5-6-13(12)18-14/h1-7H,8H2
InChIKeyDATDIFYACUTZJX-UHFFFAOYSA-N
MW322.59 g/mol
LogP5.04
Rot. Bonds2

About 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole

2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole (PubChem CID 14074210) has the molecular formula C14H9BrClNO and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
PubChem CID14074210
Molecular FormulaC14H9BrClNO
Molecular Weight322.59 g/mol
Exact Mass320.96
IUPAC Name2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
SMILESClc1ccc2oc(-c3ccc(CBr)cc3)nc2c1
InChIInChI=1S/C14H9BrClNO/c15-8-9-1-3-10(4-2-9)14-17-12-7-11(16)5-6-13(12)18-14/h1-7H,8H2
InChIKeyDATDIFYACUTZJX-UHFFFAOYSA-N
XLogP5.04
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.59
LogP ≤ 55.04
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

2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
N-benzyl-4-(5-chloro-1,3-benzoxazol-2-yl)aniline
CID 56737121
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
2-(5-bromo-3-pyridinyl)-5-chloro-1,3-benzoxazole
CID 95909945
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole
CID 22144547
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-bromo-4-(5-chloro-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 91684457
azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
CID 21149529

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole (CID 14074210) is 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole is Clc1ccc2oc(-c3ccc(CBr)cc3)nc2c1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole?
The InChIKey is DATDIFYACUTZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO/c15-8-9-1-3-10(4-2-9)14-17-12-7-11(16)5-6-13(12)18-14/h1-7H,8H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole?
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole has a molecular weight of 322.59 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole is sourced from PubChem (CID 14074210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).