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

C8H12N4O4 — CID 118874020

IUPACmethyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOCCn1nnn(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C8H12N4O4/c1-15-6-5-12-8(14)11(9-10-12)4-3-7(13)16-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyKUQGFNJGXFRQSU-ONEGZZNKSA-N
MW228.21 g/mol
LogP-1.27
Rot. Bonds5

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

methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate (PubChem CID 118874020) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate
PubChem CID118874020
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namemethyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOCCn1nnn(/C=C/C(=O)OC)c1=O
InChIInChI=1S/C8H12N4O4/c1-15-6-5-12-8(14)11(9-10-12)4-3-7(13)16-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyKUQGFNJGXFRQSU-ONEGZZNKSA-N
XLogP-1.27
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate (CID 118874020) is methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate is COCCn1nnn(/C=C/C(=O)OC)c1=O.
What is the InChIKey of methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
The InChIKey is KUQGFNJGXFRQSU-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-15-6-5-12-8(14)11(9-10-12)4-3-7(13)16-2/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate?
methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate has a molecular weight of 228.21 g/mol, XLogP of -1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 118874020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).