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

C7H10N4O4 — CID 118872204

IUPAC(E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
SMILESCOCCn1nnn(/C=C/C(=O)O)c1=O
InChIInChI=1S/C7H10N4O4/c1-15-5-4-11-7(14)10(8-9-11)3-2-6(12)13/h2-3H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyJZZLJHJJDSQRAF-NSCUHMNNSA-N
MW214.18 g/mol
LogP-1.36
Rot. Bonds5

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

(E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid (PubChem CID 118872204) has the molecular formula C7H10N4O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
PubChem CID118872204
Molecular FormulaC7H10N4O4
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name(E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
SMILESCOCCn1nnn(/C=C/C(=O)O)c1=O
InChIInChI=1S/C7H10N4O4/c1-15-5-4-11-7(14)10(8-9-11)3-2-6(12)13/h2-3H,4-5H2,1H3,(H,12,13)/b3-2+
InChIKeyJZZLJHJJDSQRAF-NSCUHMNNSA-N
XLogP-1.36
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
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-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid (CID 118872204) is (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid is COCCn1nnn(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
The InChIKey is JZZLJHJJDSQRAF-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10N4O4/c1-15-5-4-11-7(14)10(8-9-11)3-2-6(12)13/h2-3H,4-5H2,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid?
(E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid has a molecular weight of 214.18 g/mol, XLogP of -1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxyethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 118872204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).