tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate

C16H19N3O2 — CID 135035512

IUPACtert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate
SMILESC=c1/c(=C/C(C#N)C#N)c(C)c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19N3O2/c1-10-11(2)19(15(20)21-16(4,5)6)12(3)14(10)7-13(8-17)9-18/h7,13H,3H2,1-2,4-6H3/b14-7+
InChIKeyRXDHMPWIDNIVJT-VGOFMYFVSA-N
MW285.35 g/mol
LogP1.74
Rot. Bonds1

About tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate

tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate (PubChem CID 135035512) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate
PubChem CID135035512
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nametert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate
SMILESC=c1/c(=C/C(C#N)C#N)c(C)c(C)n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19N3O2/c1-10-11(2)19(15(20)21-16(4,5)6)12(3)14(10)7-13(8-17)9-18/h7,13H,3H2,1-2,4-6H3/b14-7+
InChIKeyRXDHMPWIDNIVJT-VGOFMYFVSA-N
XLogP1.74
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-bromo-4-cyano-2,5-dimethylpyrrole-1-carboxylate;ethane
CID 143243745
tert-butyl 2,3,5-tribromo-4-cyanopyrrole-1-carboxylate
CID 19767466
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721
tert-butyl 2,5-dichloro-3-methylpyrrole-1-carboxylate
CID 139840186
tert-butyl 4,6-dimethyl-2-sulfanylidene-[1,3]diselenolo[4,5-c]pyrrole-5-carboxylate
CID 54754240
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
tert-butyl 5-cyano-2-methylpyrrolo[2,3-c]pyridine-1-carboxylate
CID 163854248
tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane
CID 177062832
tert-butyl (2S)-2-cyano-2-methyl-5-oxopyrrole-1-carboxylate
CID 76764297
tert-butyl (2Z)-2-[3,3-dicyano-2-(4-methylphenyl)prop-2-enylidene]-5-methylidene-1,3-thiazolidine-3-carboxylate
CID 15324485
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate?
The IUPAC name of tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate (CID 135035512) is tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate is C=c1/c(=C/C(C#N)C#N)c(C)c(C)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate?
The InChIKey is RXDHMPWIDNIVJT-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-11(2)19(15(20)21-16(4,5)6)12(3)14(10)7-13(8-17)9-18/h7,13H,3H2,1-2,4-6H3/b14-7+.
What are the key properties of tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate?
tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-(2,2-dicyanoethylidene)-2,3-dimethyl-5-methylidenepyrrole-1-carboxylate is sourced from PubChem (CID 135035512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).