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

C8H12N4O4 — CID 118872221

IUPAC(E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
SMILESCC(C)(O)Cn1nnn(/C=C/C(=O)O)c1=O
InChIInChI=1S/C8H12N4O4/c1-8(2,16)5-12-7(15)11(9-10-12)4-3-6(13)14/h3-4,16H,5H2,1-2H3,(H,13,14)/b4-3+
InChIKeySFVBXWZYZDVOEK-ONEGZZNKSA-N
MW228.21 g/mol
LogP-1.23
Rot. Bonds4

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

(E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid (PubChem CID 118872221) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
PubChem CID118872221
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name(E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
SMILESCC(C)(O)Cn1nnn(/C=C/C(=O)O)c1=O
InChIInChI=1S/C8H12N4O4/c1-8(2,16)5-12-7(15)11(9-10-12)4-3-6(13)14/h3-4,16H,5H2,1-2H3,(H,13,14)/b4-3+
InChIKeySFVBXWZYZDVOEK-ONEGZZNKSA-N
XLogP-1.23
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
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 (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid (CID 118872221) is (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid is CC(C)(O)Cn1nnn(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The InChIKey is SFVBXWZYZDVOEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-8(2,16)5-12-7(15)11(9-10-12)4-3-6(13)14/h3-4,16H,5H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
(E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid has a molecular weight of 228.21 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-hydroxy-2-methylpropyl)-5-oxotetrazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 118872221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).