tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate

C15H16N6O2 — CID 169346904

IUPACtert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C15H16N6O2/c1-15(2,3)23-14(22)10-4-6-12(7-5-10)17-9-11(8-16)13-18-20-21-19-13/h4-7,9,17H,1-3H3,(H,18,19,20,21)
InChIKeyGGNOCJRMDPZYQL-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate

tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate (PubChem CID 169346904) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
PubChem CID169346904
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Nametert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C15H16N6O2/c1-15(2,3)23-14(22)10-4-6-12(7-5-10)17-9-11(8-16)13-18-20-21-19-13/h4-7,9,17H,1-3H3,(H,18,19,20,21)
InChIKeyGGNOCJRMDPZYQL-UHFFFAOYSA-N
XLogP2.13
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate (CID 169346904) is tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The InChIKey is GGNOCJRMDPZYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-15(2,3)23-14(22)10-4-6-12(7-5-10)17-9-11(8-16)13-18-20-21-19-13/h4-7,9,17H,1-3H3,(H,18,19,20,21).
What are the key properties of tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate has a molecular weight of 312.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate is sourced from PubChem (CID 169346904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).