3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid

C13H17BrN4O3 — CID 106856440

IUPAC3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)n1nnnc1-c1ccoc1Br
InChIInChI=1S/C13H17BrN4O3/c1-13(2,3)7-8(6-10(19)20)18-12(15-16-17-18)9-4-5-21-11(9)14/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyKPIAIASITPLEBV-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.15
Rot. Bonds5

About 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid

3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid (PubChem CID 106856440) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid
PubChem CID106856440
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC Name3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)n1nnnc1-c1ccoc1Br
InChIInChI=1S/C13H17BrN4O3/c1-13(2,3)7-8(6-10(19)20)18-12(15-16-17-18)9-4-5-21-11(9)14/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyKPIAIASITPLEBV-UHFFFAOYSA-N
XLogP3.15
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(2-bromofuran-3-yl)tetrazol-1-yl]methyl]-2-methylbutanoic acid
CID 106856435
3-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81072067
3-[5-(2-chloro-4-methylphenyl)tetrazol-1-yl]pentanoic acid
CID 106864525
3-methoxy-4-[5-(2-methylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 103160595
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 107526441
3-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butanoic acid
CID 66041430
3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]pentanoic acid
CID 107967102
3-[5-(2-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 79206504
3-[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 106754449
3-[5-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-1-yl]hexanoic acid
CID 102811524
3-[5-[2-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66041023
2-[[5-(furan-3-yl)tetrazol-1-yl]methyl]-4,4-dimethylpentanoic acid
CID 107475162

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid?
The IUPAC name of 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid (CID 106856440) is 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)n1nnnc1-c1ccoc1Br.
What is the InChIKey of 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid?
The InChIKey is KPIAIASITPLEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O3/c1-13(2,3)7-8(6-10(19)20)18-12(15-16-17-18)9-4-5-21-11(9)14/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid?
3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid has a molecular weight of 357.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromofuran-3-yl)tetrazol-1-yl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 106856440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).