2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid

C10H8BrClN4O2 — CID 114018790

IUPAC2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H8BrClN4O2/c1-5(10(17)18)16-9(13-14-15-16)6-2-7(11)4-8(12)3-6/h2-5H,1H3,(H,17,18)
InChIKeyBSIPIJKSSSHZLU-UHFFFAOYSA-N
MW331.56 g/mol
LogP2.40
Rot. Bonds3

About 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid

2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid (PubChem CID 114018790) has the molecular formula C10H8BrClN4O2 and a molecular weight of 331.56 g/mol. Its IUPAC name is 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
PubChem CID114018790
Molecular FormulaC10H8BrClN4O2
Molecular Weight331.56 g/mol
Exact Mass329.95
IUPAC Name2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H8BrClN4O2/c1-5(10(17)18)16-9(13-14-15-16)6-2-7(11)4-8(12)3-6/h2-5H,1H3,(H,17,18)
InChIKeyBSIPIJKSSSHZLU-UHFFFAOYSA-N
XLogP2.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid (CID 114018790) is 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1-c1cc(Cl)cc(Br)c1.
What is the InChIKey of 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid?
The InChIKey is BSIPIJKSSSHZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O2/c1-5(10(17)18)16-9(13-14-15-16)6-2-7(11)4-8(12)3-6/h2-5H,1H3,(H,17,18).
What are the key properties of 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid?
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid has a molecular weight of 331.56 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 114018790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).