1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

C13H13IN4O2 — CID 115447259

IUPAC1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccccc2I)CCC1
InChIInChI=1S/C13H13IN4O2/c14-10-5-2-1-4-9(10)11-15-16-17-18(11)8-13(12(19)20)6-3-7-13/h1-2,4-5H,3,6-8H2,(H,19,20)
InChIKeyLDBFMBLEFJSABO-UHFFFAOYSA-N
MW384.18 g/mol
LogP2.20
Rot. Bonds4

About 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115447259) has the molecular formula C13H13IN4O2 and a molecular weight of 384.18 g/mol. Its IUPAC name is 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID115447259
Molecular FormulaC13H13IN4O2
Molecular Weight384.18 g/mol
Exact Mass384.01
IUPAC Name1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccccc2I)CCC1
InChIInChI=1S/C13H13IN4O2/c14-10-5-2-1-4-9(10)11-15-16-17-18(11)8-13(12(19)20)6-3-7-13/h1-2,4-5H,3,6-8H2,(H,19,20)
InChIKeyLDBFMBLEFJSABO-UHFFFAOYSA-N
XLogP2.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(5-phenyltetrazol-1-yl)propanoate
CID 15007252
2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid
CID 674507
3-[5-(3,4-Difluorophenyl)tetrazol-1-yl]propanoic acid
CID 65813768
4-[5-(2-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 65814546
4-[5-(3-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 65814547
4-[5-(4-Fluorophenyl)tetrazol-1-yl]butanoic acid
CID 65814548
3-[5-(2-Fluorophenyl)tetrazol-1-yl]propanoic acid
CID 65815327
3-[5-(3-Fluorophenyl)tetrazol-1-yl]propanoic acid
CID 65815504
3-[5-(4-Fluorophenyl)tetrazol-1-yl]propanoic acid
CID 65815505
4-[5-(3,4-Difluorophenyl)tetrazol-1-yl]butanoic acid
CID 65815884
3-[5-[4-Fluoro-3-(trifluoromethyl)phenyl]tetrazol-1-yl]propanoic acid
CID 66040610
3-[5-(2-Fluoro-5-methylphenyl)tetrazol-1-yl]propanoic acid
CID 66040613

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 115447259) is 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2ccccc2I)CCC1.
What is the InChIKey of 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LDBFMBLEFJSABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O2/c14-10-5-2-1-4-9(10)11-15-16-17-18(11)8-13(12(19)20)6-3-7-13/h1-2,4-5H,3,6-8H2,(H,19,20).
What are the key properties of 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 384.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115447259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).