3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid

C11H13BrN4O3 — CID 81071402

IUPAC3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1-c1ccc(Br)o1
InChIInChI=1S/C11H13BrN4O3/c1-2-7(5-10(17)18)6-16-11(13-14-15-16)8-3-4-9(12)19-8/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyRFBLLOCKCCIDRX-UHFFFAOYSA-N
MW329.15 g/mol
LogP2.20
Rot. Bonds6

About 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81071402) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81071402
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1-c1ccc(Br)o1
InChIInChI=1S/C11H13BrN4O3/c1-2-7(5-10(17)18)6-16-11(13-14-15-16)8-3-4-9(12)19-8/h3-4,7H,2,5-6H2,1H3,(H,17,18)
InChIKeyRFBLLOCKCCIDRX-UHFFFAOYSA-N
XLogP2.20
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid (CID 81071402) is 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1-c1ccc(Br)o1.
What is the InChIKey of 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is RFBLLOCKCCIDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c1-2-7(5-10(17)18)6-16-11(13-14-15-16)8-3-4-9(12)19-8/h3-4,7H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 329.15 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-bromofuran-2-yl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 81071402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).