7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole

C9H7BrClNO — CID 130769397

IUPAC7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2cccc(CBr)c2o1
InChIInChI=1S/C9H7BrClNO/c10-4-6-2-1-3-7-9(6)13-8(5-11)12-7/h1-3H,4-5H2
InChIKeyWLVVGIRIWFYXAR-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.46
Rot. Bonds2

About 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole

7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole (PubChem CID 130769397) has the molecular formula C9H7BrClNO and a molecular weight of 260.52 g/mol. Its IUPAC name is 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
PubChem CID130769397
Molecular FormulaC9H7BrClNO
Molecular Weight260.52 g/mol
Exact Mass258.94
IUPAC Name7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2cccc(CBr)c2o1
InChIInChI=1S/C9H7BrClNO/c10-4-6-2-1-3-7-9(6)13-8(5-11)12-7/h1-3H,4-5H2
InChIKeyWLVVGIRIWFYXAR-UHFFFAOYSA-N
XLogP3.46
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.46
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

2-bromo-7-(bromomethyl)-1,3-benzoxazole
CID 118997386
2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole
CID 118848522
7-(chloromethyl)-1,3-benzoxazol-2-amine
CID 119016516
7-(bromomethyl)-2-nitro-1,3-benzoxazole
CID 130837894
(7-ethyl-1,3-benzoxazol-2-yl)methanamine
CID 82229700
7-(chloromethyl)-2-ethoxy-1,3-benzoxazole
CID 130849135
(2-benzyl-1,3-benzoxazol-7-yl)methanol
CID 76851596
7-chloro-2-ethyl-1,3-benzoxazole;ethane
CID 145422822
2-[7-(aminomethyl)-1,3-benzoxazol-2-yl]acetonitrile
CID 131012085
4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol
CID 174961597
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
(7-chloro-1,3-benzoxazol-2-yl)methanol
CID 130132807

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole?
The IUPAC name of 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole (CID 130769397) is 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole.
What is the SMILES notation for 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole?
The canonical SMILES for 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole is ClCc1nc2cccc(CBr)c2o1.
What is the InChIKey of 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole?
The InChIKey is WLVVGIRIWFYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO/c10-4-6-2-1-3-7-9(6)13-8(5-11)12-7/h1-3H,4-5H2.
What are the key properties of 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole?
7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole has a molecular weight of 260.52 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole is sourced from PubChem (CID 130769397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).