methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate

C16H18N6O2 — CID 169345177

IUPACmethyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C16H18N6O2/c1-16(2,3)12-6-5-10(15(23)24-4)7-13(12)18-9-11(8-17)14-19-21-22-20-14/h5-7,9,18H,1-4H3,(H,19,20,21,22)
InChIKeyUUBLAZDBUAAWHJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.26
Rot. Bonds4

About methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate

methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate (PubChem CID 169345177) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
PubChem CID169345177
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Namemethyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C16H18N6O2/c1-16(2,3)12-6-5-10(15(23)24-4)7-13(12)18-9-11(8-17)14-19-21-22-20-14/h5-7,9,18H,1-4H3,(H,19,20,21,22)
InChIKeyUUBLAZDBUAAWHJ-UHFFFAOYSA-N
XLogP2.26
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.26
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

methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169344173
methyl 3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluoro-4-methoxybenzoate
CID 169345882
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169346911
methyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(trifluoromethyl)benzoate
CID 169343409
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methyl-4-(trifluoromethyl)benzoate
CID 169342990
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(3-methylbutoxy)benzoic acid
CID 169345441
3-[5-(difluoromethoxy)-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344628
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-methylphenyl]carbamate
CID 169344638

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The IUPAC name of methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate (CID 169345177) is methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate.
What is the SMILES notation for methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The canonical SMILES for methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate is COC(=O)c1ccc(C(C)(C)C)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The InChIKey is UUBLAZDBUAAWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-16(2,3)12-6-5-10(15(23)24-4)7-13(12)18-9-11(8-17)14-19-21-22-20-14/h5-7,9,18H,1-4H3,(H,19,20,21,22).
What are the key properties of methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate has a molecular weight of 326.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate is sourced from PubChem (CID 169345177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).