methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate

C14H10N4O3 — CID 168545389

IUPACmethyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c2oc(C)nc2c1
InChIInChI=1S/C14H10N4O3/c1-8-18-12-4-10(14(19)20-2)3-11(13(12)21-8)17-7-9(5-15)6-16/h3-4,7,17H,1-2H3
InChIKeyDBEBQBFPNJXDCP-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.27
Rot. Bonds3

About methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate

methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate (PubChem CID 168545389) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
PubChem CID168545389
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Namemethyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(NC=C(C#N)C#N)c2oc(C)nc2c1
InChIInChI=1S/C14H10N4O3/c1-8-18-12-4-10(14(19)20-2)3-11(13(12)21-8)17-7-9(5-15)6-16/h3-4,7,17H,1-2H3
InChIKeyDBEBQBFPNJXDCP-UHFFFAOYSA-N
XLogP2.27
TPSA111.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
methyl 4-(2,2-dicyanoethenylamino)dibenzo-p-dioxin-2-carboxylate
CID 168543865
methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 166431194
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 2-benzyl-7-formamido-1,3-benzoxazole-5-carboxylate
CID 168651364
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
methyl 7-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 167921343
dimethyl 6-amino-5-cyano-1-(5-methoxycarbonyl-2-methyl-1,3-benzoxazol-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645630
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
methyl 2-benzyl-7-[(2-cyanoacetyl)amino]-1,3-benzoxazole-5-carboxylate
CID 168524164
methyl 3-(2,2-dicyanoethenylamino)-4-(4-methylpiperidin-1-yl)benzoate
CID 168543173

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate (CID 168545389) is methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(NC=C(C#N)C#N)c2oc(C)nc2c1.
What is the InChIKey of methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate?
The InChIKey is DBEBQBFPNJXDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c1-8-18-12-4-10(14(19)20-2)3-11(13(12)21-8)17-7-9(5-15)6-16/h3-4,7,17H,1-2H3.
What are the key properties of methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate?
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 168545389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).