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

C16H10N2O3 — CID 70622156

IUPACphenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESN#CC(C(=O)Oc1ccccc1)=C1Nc2ccccc2O1
InChIInChI=1S/C16H10N2O3/c17-10-12(16(19)20-11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)21-15/h1-9,18H
InChIKeyAOUGPXRDTSNOEB-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.83
Rot. Bonds2

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

phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (PubChem CID 70622156) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namephenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
PubChem CID70622156
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Namephenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESN#CC(C(=O)Oc1ccccc1)=C1Nc2ccccc2O1
InChIInChI=1S/C16H10N2O3/c17-10-12(16(19)20-11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)21-15/h1-9,18H
InChIKeyAOUGPXRDTSNOEB-UHFFFAOYSA-N
XLogP2.83
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (CID 70622156) is phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is N#CC(C(=O)Oc1ccccc1)=C1Nc2ccccc2O1.
What is the InChIKey of phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The InChIKey is AOUGPXRDTSNOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c17-10-12(16(19)20-11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)21-15/h1-9,18H.
What are the key properties of phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate has a molecular weight of 278.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 70622156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).