2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid

C10H9BrN4O3 — CID 66042372

IUPAC2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid
SMILESCOc1ccc(Br)c(-c2nnnn2CC(=O)O)c1
InChIInChI=1S/C10H9BrN4O3/c1-18-6-2-3-8(11)7(4-6)10-12-13-14-15(10)5-9(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyHZJLOLXIDXJLGT-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.20
Rot. Bonds4

About 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid

2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid (PubChem CID 66042372) has the molecular formula C10H9BrN4O3 and a molecular weight of 313.11 g/mol. Its IUPAC name is 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid
PubChem CID66042372
Molecular FormulaC10H9BrN4O3
Molecular Weight313.11 g/mol
Exact Mass311.99
IUPAC Name2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid
SMILESCOc1ccc(Br)c(-c2nnnn2CC(=O)O)c1
InChIInChI=1S/C10H9BrN4O3/c1-18-6-2-3-8(11)7(4-6)10-12-13-14-15(10)5-9(16)17/h2-4H,5H2,1H3,(H,16,17)
InChIKeyHZJLOLXIDXJLGT-UHFFFAOYSA-N
XLogP1.20
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid (CID 66042372) is 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid is COc1ccc(Br)c(-c2nnnn2CC(=O)O)c1.
What is the InChIKey of 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid?
The InChIKey is HZJLOLXIDXJLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3/c1-18-6-2-3-8(11)7(4-6)10-12-13-14-15(10)5-9(16)17/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid?
2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid has a molecular weight of 313.11 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-5-methoxyphenyl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 66042372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).