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'}

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Related Compounds

tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638
tert-butyl N-[5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2-benzoxazol-3-yl]carbamate
CID 169346051
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorophenyl]carbamate
CID 169342769
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
tert-butyl 7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169344861

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).