2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile

C11H10N2O2 — CID 22614788

IUPAC2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile
SMILESCOc1ccc(C(C)C#N)c2ncoc12
InChIInChI=1S/C11H10N2O2/c1-7(5-12)8-3-4-9(14-2)11-10(8)13-6-15-11/h3-4,6-7H,1-2H3
InChIKeyWPBWCMGUVBVPOC-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.46
Rot. Bonds2

About 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile

2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile (PubChem CID 22614788) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile
PubChem CID22614788
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile
SMILESCOc1ccc(C(C)C#N)c2ncoc12
InChIInChI=1S/C11H10N2O2/c1-7(5-12)8-3-4-9(14-2)11-10(8)13-6-15-11/h3-4,6-7H,1-2H3
InChIKeyWPBWCMGUVBVPOC-UHFFFAOYSA-N
XLogP2.46
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile 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-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile?
The IUPAC name of 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile (CID 22614788) is 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile.
What is the SMILES notation for 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile?
The canonical SMILES for 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile is COc1ccc(C(C)C#N)c2ncoc12.
What is the InChIKey of 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile?
The InChIKey is WPBWCMGUVBVPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7(5-12)8-3-4-9(14-2)11-10(8)13-6-15-11/h3-4,6-7H,1-2H3.
What are the key properties of 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile?
2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile has a molecular weight of 202.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzoxazol-4-yl)propanenitrile is sourced from PubChem (CID 22614788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).