7-bromo-3-(2-bromoethyl)-1,2-benzoxazole

C9H7Br2NO — CID 39097559

IUPAC7-bromo-3-(2-bromoethyl)-1,2-benzoxazole
SMILESBrCCc1noc2c(Br)cccc12
InChIInChI=1S/C9H7Br2NO/c10-5-4-8-6-2-1-3-7(11)9(6)13-12-8/h1-3H,4-5H2
InChIKeyGOLQRHKYFKRLNH-UHFFFAOYSA-N
MW304.97 g/mol
LogP3.53
Rot. Bonds2

About 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole

7-bromo-3-(2-bromoethyl)-1,2-benzoxazole (PubChem CID 39097559) has the molecular formula C9H7Br2NO and a molecular weight of 304.97 g/mol. Its IUPAC name is 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name7-bromo-3-(2-bromoethyl)-1,2-benzoxazole
PubChem CID39097559
Molecular FormulaC9H7Br2NO
Molecular Weight304.97 g/mol
Exact Mass302.89
IUPAC Name7-bromo-3-(2-bromoethyl)-1,2-benzoxazole
SMILESBrCCc1noc2c(Br)cccc12
InChIInChI=1S/C9H7Br2NO/c10-5-4-8-6-2-1-3-7(11)9(6)13-12-8/h1-3H,4-5H2
InChIKeyGOLQRHKYFKRLNH-UHFFFAOYSA-N
XLogP3.53
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.97
LogP ≤ 53.53
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 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole?
The IUPAC name of 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole (CID 39097559) is 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole.
What is the SMILES notation for 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole?
The canonical SMILES for 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole is BrCCc1noc2c(Br)cccc12.
What is the InChIKey of 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole?
The InChIKey is GOLQRHKYFKRLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO/c10-5-4-8-6-2-1-3-7(11)9(6)13-12-8/h1-3H,4-5H2.
What are the key properties of 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole?
7-bromo-3-(2-bromoethyl)-1,2-benzoxazole has a molecular weight of 304.97 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-bromoethyl)-1,2-benzoxazole is sourced from PubChem (CID 39097559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).