methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate

C8H12N4O3 — CID 118874036

IUPACmethyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILES[2H]C(C)(C)n1nnn(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C8H12N4O3/c1-6(2)12-8(14)11(9-10-12)5-4-7(13)15-3/h4-6H,1-3H3/b5-4+/i6D
InChIKeyZNJCRYUKNVBIOK-SRYUTLJQSA-N
MW213.22 g/mol
LogP-0.34
Rot. Bonds3

About methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate

methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate (PubChem CID 118874036) has the molecular formula C8H12N4O3 and a molecular weight of 213.22 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate
PubChem CID118874036
Molecular FormulaC8H12N4O3
Molecular Weight213.22 g/mol
Exact Mass213.10
IUPAC Namemethyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILES[2H]C(C)(C)n1nnn(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C8H12N4O3/c1-6(2)12-8(14)11(9-10-12)5-4-7(13)15-3/h4-6H,1-3H3/b5-4+/i6D
InChIKeyZNJCRYUKNVBIOK-SRYUTLJQSA-N
XLogP-0.34
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate (CID 118874036) is methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate is [2H]C(C)(C)n1nnn(/C=C/C(=O)OC)c1=O.
What is the InChIKey of methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate?
The InChIKey is ZNJCRYUKNVBIOK-SRYUTLJQSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(2)12-8(14)11(9-10-12)5-4-7(13)15-3/h4-6H,1-3H3/b5-4+/i6D.
What are the key properties of methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate?
methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate has a molecular weight of 213.22 g/mol, XLogP of -0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 118874036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).