2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid

C12H12ClIN4O2 — CID 103213493

IUPAC2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H12ClIN4O2/c1-3-12(2,11(19)20)18-10(15-16-17-18)7-4-5-9(14)8(13)6-7/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyCMMQEKAUCGKHKH-UHFFFAOYSA-N
MW406.61 g/mol
LogP2.81
Rot. Bonds4

About 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid

2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 103213493) has the molecular formula C12H12ClIN4O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID103213493
Molecular FormulaC12H12ClIN4O2
Molecular Weight406.61 g/mol
Exact Mass405.97
IUPAC Name2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H12ClIN4O2/c1-3-12(2,11(19)20)18-10(15-16-17-18)7-4-5-9(14)8(13)6-7/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyCMMQEKAUCGKHKH-UHFFFAOYSA-N
XLogP2.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 103213493) is 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)n1nnnc1-c1ccc(I)c(Cl)c1.
What is the InChIKey of 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is CMMQEKAUCGKHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4O2/c1-3-12(2,11(19)20)18-10(15-16-17-18)7-4-5-9(14)8(13)6-7/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 406.61 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-4-iodophenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 103213493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).