4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid

C11H11IN4O2 — CID 66043883

IUPAC4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1cccc(I)c1
InChIInChI=1S/C11H11IN4O2/c12-9-4-1-3-8(7-9)11-13-14-15-16(11)6-2-5-10(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)
InChIKeyAZYCBSWESRXVEY-UHFFFAOYSA-N
MW358.14 g/mol
LogP1.81
Rot. Bonds5

About 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid

4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66043883) has the molecular formula C11H11IN4O2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid
PubChem CID66043883
Molecular FormulaC11H11IN4O2
Molecular Weight358.14 g/mol
Exact Mass357.99
IUPAC Name4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1cccc(I)c1
InChIInChI=1S/C11H11IN4O2/c12-9-4-1-3-8(7-9)11-13-14-15-16(11)6-2-5-10(17)18/h1,3-4,7H,2,5-6H2,(H,17,18)
InChIKeyAZYCBSWESRXVEY-UHFFFAOYSA-N
XLogP1.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 51.81
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

4-[5-(3,5-dibromophenyl)tetrazol-1-yl]butanoic acid
CID 114023073
4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 114020246
6-[5-(4-methylphenyl)tetrazol-1-yl]hexanoic acid
CID 82226289
4-[5-(1,3-dihydro-2-benzofuran-5-yl)tetrazol-1-yl]butanoic acid
CID 66045573
4-[5-(5-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 66044137
4-[5-(4-ethylphenyl)tetrazol-1-yl]butanoic acid
CID 66044129
4-[5-(2,4,6-trifluorophenyl)tetrazol-1-yl]butanoic acid
CID 66046763
4-[5-(4-fluoro-2-methylphenyl)tetrazol-1-yl]butanoic acid
CID 113400421
4-[5-(2,5-dimethylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 66046045
4-[5-(4-bromo-2-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66045097
4-[5-(3-chlorophenyl)tetrazol-1-yl]butan-1-amine
CID 114182232
4-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]butanoic acid
CID 66121681

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid (CID 66043883) is 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1-c1cccc(I)c1.
What is the InChIKey of 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is AZYCBSWESRXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O2/c12-9-4-1-3-8(7-9)11-13-14-15-16(11)6-2-5-10(17)18/h1,3-4,7H,2,5-6H2,(H,17,18).
What are the key properties of 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid?
4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 358.14 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-iodophenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66043883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).