3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole

C14H9BrClNO — CID 18357626

IUPAC3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole
SMILESClc1ccc2c(-c3ccc(CBr)cc3)noc2c1
InChIInChI=1S/C14H9BrClNO/c15-8-9-1-3-10(4-2-9)14-12-6-5-11(16)7-13(12)18-17-14/h1-7H,8H2
InChIKeyXDAFQGRVIOXCQM-UHFFFAOYSA-N
MW322.59 g/mol
LogP5.04
Rot. Bonds2

About 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole

3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole (PubChem CID 18357626) has the molecular formula C14H9BrClNO and a molecular weight of 322.59 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole
PubChem CID18357626
Molecular FormulaC14H9BrClNO
Molecular Weight322.59 g/mol
Exact Mass320.96
IUPAC Name3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole
SMILESClc1ccc2c(-c3ccc(CBr)cc3)noc2c1
InChIInChI=1S/C14H9BrClNO/c15-8-9-1-3-10(4-2-9)14-12-6-5-11(16)7-13(12)18-17-14/h1-7H,8H2
InChIKeyXDAFQGRVIOXCQM-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole (CID 18357626) is 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole is Clc1ccc2c(-c3ccc(CBr)cc3)noc2c1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole?
The InChIKey is XDAFQGRVIOXCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO/c15-8-9-1-3-10(4-2-9)14-12-6-5-11(16)7-13(12)18-17-14/h1-7H,8H2.
What are the key properties of 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole?
3-[4-(bromomethyl)phenyl]-6-chloro-1,2-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 3-[4-(bromomethyl)phenyl]-6-chloro-1,2-benzoxazole is sourced from PubChem (CID 18357626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).