6-(chloromethyl)-1,3-benzoxazole

C8H6ClNO — CID 55298308

IUPAC6-(chloromethyl)-1,3-benzoxazole
SMILESClCc1ccc2ncoc2c1
InChIInChI=1S/C8H6ClNO/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4H2
InChIKeyYVLVYGZDSIBRAV-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.57
Rot. Bonds1

About 6-(chloromethyl)-1,3-benzoxazole

6-(chloromethyl)-1,3-benzoxazole (PubChem CID 55298308) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 6-(chloromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(chloromethyl)-1,3-benzoxazole
PubChem CID55298308
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name6-(chloromethyl)-1,3-benzoxazole
SMILESClCc1ccc2ncoc2c1
InChIInChI=1S/C8H6ClNO/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4H2
InChIKeyYVLVYGZDSIBRAV-UHFFFAOYSA-N
XLogP2.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.57
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 6-(chloromethyl)-1,3-benzoxazole?
The IUPAC name of 6-(chloromethyl)-1,3-benzoxazole (CID 55298308) is 6-(chloromethyl)-1,3-benzoxazole.
What is the SMILES notation for 6-(chloromethyl)-1,3-benzoxazole?
The canonical SMILES for 6-(chloromethyl)-1,3-benzoxazole is ClCc1ccc2ncoc2c1.
What is the InChIKey of 6-(chloromethyl)-1,3-benzoxazole?
The InChIKey is YVLVYGZDSIBRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4H2.
What are the key properties of 6-(chloromethyl)-1,3-benzoxazole?
6-(chloromethyl)-1,3-benzoxazole has a molecular weight of 167.59 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-1,3-benzoxazole is sourced from PubChem (CID 55298308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).