(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid

C10H7FN4O2 — CID 82366497

IUPAC(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccccc1F
InChIInChI=1S/C10H7FN4O2/c11-7-3-1-2-4-8(7)15-9(12-13-14-15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+
InChIKeyRMBGWKMXXNCNAZ-AATRIKPKSA-N
MW234.19 g/mol
LogP0.90
Rot. Bonds3

About (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid

(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 82366497) has the molecular formula C10H7FN4O2 and a molecular weight of 234.19 g/mol. Its IUPAC name is (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID82366497
Molecular FormulaC10H7FN4O2
Molecular Weight234.19 g/mol
Exact Mass234.06
IUPAC Name(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccccc1F
InChIInChI=1S/C10H7FN4O2/c11-7-3-1-2-4-8(7)15-9(12-13-14-15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+
InChIKeyRMBGWKMXXNCNAZ-AATRIKPKSA-N
XLogP0.90
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.90
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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Related Compounds

2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366571
1-[1-(2-fluorophenyl)tetrazol-5-yl]ethanone
CID 84673857
(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366486
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366534
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
1-(2-fluorophenyl)-5-(oxan-4-yl)triazole-4-carboxylic acid
CID 59604222
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201402
1-[3-(2-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 67955069
1-(2-bromophenyl)tetrazole-5-carbaldehyde
CID 83900609
5-cyclohexyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201206
2-[1-(2,3-difluorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 61075946

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid (CID 82366497) is (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnnn1-c1ccccc1F.
What is the InChIKey of (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is RMBGWKMXXNCNAZ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7FN4O2/c11-7-3-1-2-4-8(7)15-9(12-13-14-15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 234.19 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82366497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).