methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate

C11H12N4O3 — CID 126672667

IUPACmethyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1NNN(c2ccccc2)C1=O
InChIInChI=1S/C11H12N4O3/c1-18-10(16)7-8-14-11(17)15(13-12-14)9-5-3-2-4-6-9/h2-8,12-13H,1H3/b8-7+
InChIKeyUTTFLLNRNFGHIP-BQYQJAHWSA-N
MW248.24 g/mol
LogP0.54
Rot. Bonds3

About methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate

methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate (PubChem CID 126672667) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate
PubChem CID126672667
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Namemethyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/N1NNN(c2ccccc2)C1=O
InChIInChI=1S/C11H12N4O3/c1-18-10(16)7-8-14-11(17)15(13-12-14)9-5-3-2-4-6-9/h2-8,12-13H,1H3/b8-7+
InChIKeyUTTFLLNRNFGHIP-BQYQJAHWSA-N
XLogP0.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate (CID 126672667) is methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate is COC(=O)/C=C/N1NNN(c2ccccc2)C1=O.
What is the InChIKey of methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate?
The InChIKey is UTTFLLNRNFGHIP-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-18-10(16)7-8-14-11(17)15(13-12-14)9-5-3-2-4-6-9/h2-8,12-13H,1H3/b8-7+.
What are the key properties of methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate?
methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate has a molecular weight of 248.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 126672667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).