methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate

C11H8N2O3 — CID 6822789

IUPACmethyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESCOC(=O)C(C#N)=C1Nc2ccccc2O1
InChIInChI=1S/C11H8N2O3/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10/h2-5,13H,1H3
InChIKeyDKEUJERZQFIORU-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.40
Rot. Bonds1

About methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate

methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (PubChem CID 6822789) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
PubChem CID6822789
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Namemethyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESCOC(=O)C(C#N)=C1Nc2ccccc2O1
InChIInChI=1S/C11H8N2O3/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10/h2-5,13H,1H3
InChIKeyDKEUJERZQFIORU-UHFFFAOYSA-N
XLogP1.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (CID 6822789) is methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is COC(=O)C(C#N)=C1Nc2ccccc2O1.
What is the InChIKey of methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The InChIKey is DKEUJERZQFIORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-15-11(14)7(6-12)10-13-8-4-2-3-5-9(8)16-10/h2-5,13H,1H3.
What are the key properties of methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate has a molecular weight of 216.20 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 6822789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).