4-bromo-7-methoxy-1,2-benzoxazol-3-amine

C8H7BrN2O2 — CID 135079918

IUPAC4-bromo-7-methoxy-1,2-benzoxazol-3-amine
SMILESCOc1ccc(Br)c2c(N)noc12
InChIInChI=1S/C8H7BrN2O2/c1-12-5-3-2-4(9)6-7(5)13-11-8(6)10/h2-3H,1H3,(H2,10,11)
InChIKeyBYHACMGELIFIPW-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.18
Rot. Bonds1

About 4-bromo-7-methoxy-1,2-benzoxazol-3-amine

4-bromo-7-methoxy-1,2-benzoxazol-3-amine (PubChem CID 135079918) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 4-bromo-7-methoxy-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-bromo-7-methoxy-1,2-benzoxazol-3-amine
PubChem CID135079918
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name4-bromo-7-methoxy-1,2-benzoxazol-3-amine
SMILESCOc1ccc(Br)c2c(N)noc12
InChIInChI=1S/C8H7BrN2O2/c1-12-5-3-2-4(9)6-7(5)13-11-8(6)10/h2-3H,1H3,(H2,10,11)
InChIKeyBYHACMGELIFIPW-UHFFFAOYSA-N
XLogP2.18
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-7-methoxy-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 4-bromo-7-methoxy-1,2-benzoxazol-3-amine?
The IUPAC name of 4-bromo-7-methoxy-1,2-benzoxazol-3-amine (CID 135079918) is 4-bromo-7-methoxy-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-bromo-7-methoxy-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-bromo-7-methoxy-1,2-benzoxazol-3-amine is COc1ccc(Br)c2c(N)noc12.
What is the InChIKey of 4-bromo-7-methoxy-1,2-benzoxazol-3-amine?
The InChIKey is BYHACMGELIFIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-12-5-3-2-4(9)6-7(5)13-11-8(6)10/h2-3H,1H3,(H2,10,11).
What are the key properties of 4-bromo-7-methoxy-1,2-benzoxazol-3-amine?
4-bromo-7-methoxy-1,2-benzoxazol-3-amine has a molecular weight of 243.06 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-1,2-benzoxazol-3-amine is sourced from PubChem (CID 135079918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).