1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone

C10H7BrClNO2 — CID 131555614

IUPAC1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
SMILESO=C(CCl)c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C10H7BrClNO2/c11-4-6-1-2-9-7(3-6)13-10(15-9)8(14)5-12/h1-3H,4-5H2
InChIKeyGQUIVDKWAVVMJS-UHFFFAOYSA-N
MW288.53 g/mol
LogP3.14
Rot. Bonds3

About 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone

1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone (PubChem CID 131555614) has the molecular formula C10H7BrClNO2 and a molecular weight of 288.53 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
PubChem CID131555614
Molecular FormulaC10H7BrClNO2
Molecular Weight288.53 g/mol
Exact Mass286.93
IUPAC Name1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
SMILESO=C(CCl)c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C10H7BrClNO2/c11-4-6-1-2-9-7(3-6)13-10(15-9)8(14)5-12/h1-3H,4-5H2
InChIKeyGQUIVDKWAVVMJS-UHFFFAOYSA-N
XLogP3.14
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone?
The IUPAC name of 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone (CID 131555614) is 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone is O=C(CCl)c1nc2cc(CBr)ccc2o1.
What is the InChIKey of 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone?
The InChIKey is GQUIVDKWAVVMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClNO2/c11-4-6-1-2-9-7(3-6)13-10(15-9)8(14)5-12/h1-3H,4-5H2.
What are the key properties of 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone?
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone has a molecular weight of 288.53 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone is sourced from PubChem (CID 131555614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).