3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid

C11H9FN4O2 — CID 70403603

IUPAC3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid
SMILESCn1nnc(C(=Cc2ccc(F)cc2)C(=O)O)n1
InChIInChI=1S/C11H9FN4O2/c1-16-14-10(13-15-16)9(11(17)18)6-7-2-4-8(12)5-3-7/h2-6H,1H3,(H,17,18)
InChIKeyWSCOHBPFDUEEBH-UHFFFAOYSA-N
MW248.22 g/mol
LogP0.97
Rot. Bonds3

About 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid

3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid (PubChem CID 70403603) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid
PubChem CID70403603
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid
SMILESCn1nnc(C(=Cc2ccc(F)cc2)C(=O)O)n1
InChIInChI=1S/C11H9FN4O2/c1-16-14-10(13-15-16)9(11(17)18)6-7-2-4-8(12)5-3-7/h2-6H,1H3,(H,17,18)
InChIKeyWSCOHBPFDUEEBH-UHFFFAOYSA-N
XLogP0.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
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 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid (CID 70403603) is 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid is Cn1nnc(C(=Cc2ccc(F)cc2)C(=O)O)n1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid?
The InChIKey is WSCOHBPFDUEEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2/c1-16-14-10(13-15-16)9(11(17)18)6-7-2-4-8(12)5-3-7/h2-6H,1H3,(H,17,18).
What are the key properties of 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid?
3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid has a molecular weight of 248.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methyltetrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 70403603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).