2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile

C9H5BrN2O — CID 118993763

IUPAC2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
SMILESN#CCc1ccc2oc(Br)nc2c1
InChIInChI=1S/C9H5BrN2O/c10-9-12-7-5-6(3-4-11)1-2-8(7)13-9/h1-2,5H,3H2
InChIKeyHZAGJPCPJBUVKQ-UHFFFAOYSA-N
MW237.06 g/mol
LogP2.66
Rot. Bonds1

About 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile

2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile (PubChem CID 118993763) has the molecular formula C9H5BrN2O and a molecular weight of 237.06 g/mol. Its IUPAC name is 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
PubChem CID118993763
Molecular FormulaC9H5BrN2O
Molecular Weight237.06 g/mol
Exact Mass235.96
IUPAC Name2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
SMILESN#CCc1ccc2oc(Br)nc2c1
InChIInChI=1S/C9H5BrN2O/c10-9-12-7-5-6(3-4-11)1-2-8(7)13-9/h1-2,5H,3H2
InChIKeyHZAGJPCPJBUVKQ-UHFFFAOYSA-N
XLogP2.66
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile 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 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile?
The IUPAC name of 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile (CID 118993763) is 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile?
The canonical SMILES for 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile is N#CCc1ccc2oc(Br)nc2c1.
What is the InChIKey of 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile?
The InChIKey is HZAGJPCPJBUVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O/c10-9-12-7-5-6(3-4-11)1-2-8(7)13-9/h1-2,5H,3H2.
What are the key properties of 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile?
2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile has a molecular weight of 237.06 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 2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile is sourced from PubChem (CID 118993763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).