(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid

C7H8N4O5 — CID 118872218

IUPAC(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
SMILESCOC(=O)Cn1nnn(/C=C/C(=O)O)c1=O
InChIInChI=1S/C7H8N4O5/c1-16-6(14)4-11-7(15)10(8-9-11)3-2-5(12)13/h2-3H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyCFGWIDULGZNXLL-NSCUHMNNSA-N
MW228.16 g/mol
LogP-1.83
Rot. Bonds4

About (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid

(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid (PubChem CID 118872218) has the molecular formula C7H8N4O5 and a molecular weight of 228.16 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
PubChem CID118872218
Molecular FormulaC7H8N4O5
Molecular Weight228.16 g/mol
Exact Mass228.05
IUPAC Name(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
SMILESCOC(=O)Cn1nnn(/C=C/C(=O)O)c1=O
InChIInChI=1S/C7H8N4O5/c1-16-6(14)4-11-7(15)10(8-9-11)3-2-5(12)13/h2-3H,4H2,1H3,(H,12,13)/b3-2+
InChIKeyCFGWIDULGZNXLL-NSCUHMNNSA-N
XLogP-1.83
TPSA116.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
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 (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid (CID 118872218) is (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid is COC(=O)Cn1nnn(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The InChIKey is CFGWIDULGZNXLL-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N4O5/c1-16-6(14)4-11-7(15)10(8-9-11)3-2-5(12)13/h2-3H,4H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid has a molecular weight of 228.16 g/mol, XLogP of -1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 118872218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).