6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine

C9H9BrN2O — CID 131839714

IUPAC6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine
SMILESCN(C)c1noc2cc(Br)ccc12
InChIInChI=1S/C9H9BrN2O/c1-12(2)9-7-4-3-6(10)5-8(7)13-11-9/h3-5H,1-2H3
InChIKeyXRIYFWAEQYYXBP-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.66
Rot. Bonds1

About 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine

6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine (PubChem CID 131839714) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine
PubChem CID131839714
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine
SMILESCN(C)c1noc2cc(Br)ccc12
InChIInChI=1S/C9H9BrN2O/c1-12(2)9-7-4-3-6(10)5-8(7)13-11-9/h3-5H,1-2H3
InChIKeyXRIYFWAEQYYXBP-UHFFFAOYSA-N
XLogP2.66
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine (CID 131839714) is 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine is CN(C)c1noc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine?
The InChIKey is XRIYFWAEQYYXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-12(2)9-7-4-3-6(10)5-8(7)13-11-9/h3-5H,1-2H3.
What are the key properties of 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine?
6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine has a molecular weight of 241.09 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-dimethyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 131839714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).