3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid

C10H8BrClN4O2 — CID 81308251

IUPAC3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H8BrClN4O2/c11-7-2-1-6(5-8(7)12)10-13-14-15-16(10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyLNLOWMGYSVJGIT-UHFFFAOYSA-N
MW331.56 g/mol
LogP2.23
Rot. Bonds4

About 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid

3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid (PubChem CID 81308251) has the molecular formula C10H8BrClN4O2 and a molecular weight of 331.56 g/mol. Its IUPAC name is 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid
PubChem CID81308251
Molecular FormulaC10H8BrClN4O2
Molecular Weight331.56 g/mol
Exact Mass329.95
IUPAC Name3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H8BrClN4O2/c11-7-2-1-6(5-8(7)12)10-13-14-15-16(10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18)
InChIKeyLNLOWMGYSVJGIT-UHFFFAOYSA-N
XLogP2.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid (CID 81308251) is 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid is O=C(O)CCn1nnnc1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is LNLOWMGYSVJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O2/c11-7-2-1-6(5-8(7)12)10-13-14-15-16(10)4-3-9(17)18/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid?
3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 331.56 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-3-chlorophenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 81308251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).