3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole

C8H10ClNO — CID 50988923

IUPAC3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESClCc1noc2c1CCCC2
InChIInChI=1S/C8H10ClNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-5H2
InChIKeyQRQOSUJXGZTPKV-UHFFFAOYSA-N
MW171.63 g/mol
LogP2.29
Rot. Bonds1

About 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole

3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 50988923) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID50988923
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESClCc1noc2c1CCCC2
InChIInChI=1S/C8H10ClNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-5H2
InChIKeyQRQOSUJXGZTPKV-UHFFFAOYSA-N
XLogP2.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 52.29
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-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 50988923) is 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole is ClCc1noc2c1CCCC2.
What is the InChIKey of 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is QRQOSUJXGZTPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-5H2.
What are the key properties of 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 171.63 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 50988923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).