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

C8H10N4O5 — CID 118874051

IUPAC(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid
SMILESCOC(=O)Cn1nnn(/C=C(\C)C(=O)O)c1=O
InChIInChI=1S/C8H10N4O5/c1-5(7(14)15)3-11-8(16)12(10-9-11)4-6(13)17-2/h3H,4H2,1-2H3,(H,14,15)/b5-3+
InChIKeyKOPBJRSSEIDLOX-HWKANZROSA-N
MW242.19 g/mol
LogP-1.44
Rot. Bonds4

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

(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid (PubChem CID 118874051) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid
PubChem CID118874051
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Name(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid
SMILESCOC(=O)Cn1nnn(/C=C(\C)C(=O)O)c1=O
InChIInChI=1S/C8H10N4O5/c1-5(7(14)15)3-11-8(16)12(10-9-11)4-6(13)17-2/h3H,4H2,1-2H3,(H,14,15)/b5-3+
InChIKeyKOPBJRSSEIDLOX-HWKANZROSA-N
XLogP-1.44
TPSA116.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-1.44
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]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid (CID 118874051) is (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid is COC(=O)Cn1nnn(/C=C(\C)C(=O)O)c1=O.
What is the InChIKey of (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid?
The InChIKey is KOPBJRSSEIDLOX-HWKANZROSA-N. The full InChI is InChI=1S/C8H10N4O5/c1-5(7(14)15)3-11-8(16)12(10-9-11)4-6(13)17-2/h3H,4H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of (E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]-2-methylprop-2-enoic acid has a molecular weight of 242.19 g/mol, XLogP of -1.44, 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]-2-methylprop-2-enoic acid is sourced from PubChem (CID 118874051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).