2-bromo-7,7a-dihydro-1,3-benzoxazole

C7H6BrNO — CID 167108980

IUPAC2-bromo-7,7a-dihydro-1,3-benzoxazole
SMILESBrC1=NC2=CC=CCC2O1
InChIInChI=1S/C7H6BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-3,6H,4H2
InChIKeyBYNKMYJTPIAUIR-UHFFFAOYSA-N
MW200.03 g/mol
LogP1.98
Rot. Bonds

About 2-bromo-7,7a-dihydro-1,3-benzoxazole

2-bromo-7,7a-dihydro-1,3-benzoxazole (PubChem CID 167108980) has the molecular formula C7H6BrNO and a molecular weight of 200.03 g/mol. Its IUPAC name is 2-bromo-7,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-bromo-7,7a-dihydro-1,3-benzoxazole
PubChem CID167108980
Molecular FormulaC7H6BrNO
Molecular Weight200.03 g/mol
Exact Mass198.96
IUPAC Name2-bromo-7,7a-dihydro-1,3-benzoxazole
SMILESBrC1=NC2=CC=CCC2O1
InChIInChI=1S/C7H6BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-3,6H,4H2
InChIKeyBYNKMYJTPIAUIR-UHFFFAOYSA-N
XLogP1.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.03
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 2-bromo-7,7a-dihydro-1,3-benzoxazole (CID 167108980) is 2-bromo-7,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-bromo-7,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-bromo-7,7a-dihydro-1,3-benzoxazole is BrC1=NC2=CC=CCC2O1.
What is the InChIKey of 2-bromo-7,7a-dihydro-1,3-benzoxazole?
The InChIKey is BYNKMYJTPIAUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-3,6H,4H2.
What are the key properties of 2-bromo-7,7a-dihydro-1,3-benzoxazole?
2-bromo-7,7a-dihydro-1,3-benzoxazole has a molecular weight of 200.03 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 167108980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).