2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile

C11H8N2O3 — CID 57046939

IUPAC2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile
SMILESCOc1ccc2oc(CC#N)nc(=O)c2c1
InChIInChI=1S/C11H8N2O3/c1-15-7-2-3-9-8(6-7)11(14)13-10(16-9)4-5-12/h2-3,6H,4H2,1H3
InChIKeyQTZXOMOSSVGXOM-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.26
Rot. Bonds2

About 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile

2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile (PubChem CID 57046939) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile
PubChem CID57046939
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile
SMILESCOc1ccc2oc(CC#N)nc(=O)c2c1
InChIInChI=1S/C11H8N2O3/c1-15-7-2-3-9-8(6-7)11(14)13-10(16-9)4-5-12/h2-3,6H,4H2,1H3
InChIKeyQTZXOMOSSVGXOM-UHFFFAOYSA-N
XLogP1.26
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-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-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile?
The IUPAC name of 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile (CID 57046939) is 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile is COc1ccc2oc(CC#N)nc(=O)c2c1.
What is the InChIKey of 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile?
The InChIKey is QTZXOMOSSVGXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-15-7-2-3-9-8(6-7)11(14)13-10(16-9)4-5-12/h2-3,6H,4H2,1H3.
What are the key properties of 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile?
2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile has a molecular weight of 216.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)acetonitrile is sourced from PubChem (CID 57046939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).