methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate

C14H7N5O3 — CID 168608931

IUPACmethyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2cc(NC(C#N)=C(C#N)C#N)ccc2o1
InChIInChI=1S/C14H7N5O3/c1-21-14(20)13-19-10-4-9(2-3-12(10)22-13)18-11(7-17)8(5-15)6-16/h2-4,18H,1H3
InChIKeyFWYACCYFBBUXSS-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.85
Rot. Bonds3

About methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate

methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate (PubChem CID 168608931) has the molecular formula C14H7N5O3 and a molecular weight of 293.24 g/mol. Its IUPAC name is methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
PubChem CID168608931
Molecular FormulaC14H7N5O3
Molecular Weight293.24 g/mol
Exact Mass293.05
IUPAC Namemethyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
SMILESCOC(=O)c1nc2cc(NC(C#N)=C(C#N)C#N)ccc2o1
InChIInChI=1S/C14H7N5O3/c1-21-14(20)13-19-10-4-9(2-3-12(10)22-13)18-11(7-17)8(5-15)6-16/h2-4,18H,1H3
InChIKeyFWYACCYFBBUXSS-UHFFFAOYSA-N
XLogP1.85
TPSA135.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate?
The IUPAC name of methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate (CID 168608931) is methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate is COC(=O)c1nc2cc(NC(C#N)=C(C#N)C#N)ccc2o1.
What is the InChIKey of methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate?
The InChIKey is FWYACCYFBBUXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N5O3/c1-21-14(20)13-19-10-4-9(2-3-12(10)22-13)18-11(7-17)8(5-15)6-16/h2-4,18H,1H3.
What are the key properties of methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate?
methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate has a molecular weight of 293.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 168608931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).