tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate

C19H22N4O2 — CID 76612945

IUPACtert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C(C#N)=C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)23-12-10-22(11-13-23)17(16(14-20)21-4)15-8-6-5-7-9-15/h5-9H,10-13H2,1-3H3
InChIKeyYUVAZMQOOZHDRA-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate

tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate (PubChem CID 76612945) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate
PubChem CID76612945
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C(C#N)=C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)23-12-10-22(11-13-23)17(16(14-20)21-4)15-8-6-5-7-9-15/h5-9H,10-13H2,1-3H3
InChIKeyYUVAZMQOOZHDRA-UHFFFAOYSA-N
XLogP3.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate (CID 76612945) is tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate is [C-]#[N+]C(C#N)=C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate?
The InChIKey is YUVAZMQOOZHDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)23-12-10-22(11-13-23)17(16(14-20)21-4)15-8-6-5-7-9-15/h5-9H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyano-2-isocyano-1-phenylethenyl)piperazine-1-carboxylate is sourced from PubChem (CID 76612945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).