2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole

C8H8ClNO — CID 122579133

IUPAC2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole
SMILESClCc1nc2c(o1)CCC=C2
InChIInChI=1S/C8H8ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1,3H,2,4-5H2
InChIKeyDZWYWFBHOHTOLA-UHFFFAOYSA-N
MW169.61 g/mol
LogP2.37
Rot. Bonds1

About 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole

2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole (PubChem CID 122579133) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole
PubChem CID122579133
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole
SMILESClCc1nc2c(o1)CCC=C2
InChIInChI=1S/C8H8ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1,3H,2,4-5H2
InChIKeyDZWYWFBHOHTOLA-UHFFFAOYSA-N
XLogP2.37
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.37
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

5-Fluoro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142292439
2-Ethyl-5-fluoro-6,7-dihydro-1,3-benzoxazole
CID 142292476
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
2-Fluoro-6,7-dihydro-1,3-benzoxazole
CID 144710526
2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363971
2,5-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363986
2,5-Dimethyl-4-pent-2-en-3-yl-1,3-oxazole
CID 90849363
2-Ethyl-6,7-dihydro-1,3-benzoxazole
CID 123666826
6-Chloro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 137467893
ethane;2-methyl-7,8-dihydro-6H-cyclohepta[d][1,3]oxazole
CID 142256796
5-Chloro-2-methyl-6,7-dihydro-1,3-benzoxazole
CID 142292423

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole?
The IUPAC name of 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole (CID 122579133) is 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole is ClCc1nc2c(o1)CCC=C2.
What is the InChIKey of 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole?
The InChIKey is DZWYWFBHOHTOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1,3H,2,4-5H2.
What are the key properties of 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole?
2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole has a molecular weight of 169.61 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-dihydro-1,3-benzoxazole is sourced from PubChem (CID 122579133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).