3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid

C13H12N6O2 — CID 104615854

IUPAC3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1cccc2nccnc12
InChIInChI=1S/C13H12N6O2/c1-8(7-11(20)21)19-13(16-17-18-19)9-3-2-4-10-12(9)15-6-5-14-10/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyHRUBENZPCSNSFC-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.32
Rot. Bonds4

About 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid

3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid (PubChem CID 104615854) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid
PubChem CID104615854
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1cccc2nccnc12
InChIInChI=1S/C13H12N6O2/c1-8(7-11(20)21)19-13(16-17-18-19)9-3-2-4-10-12(9)15-6-5-14-10/h2-6,8H,7H2,1H3,(H,20,21)
InChIKeyHRUBENZPCSNSFC-UHFFFAOYSA-N
XLogP1.32
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid?
The IUPAC name of 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid (CID 104615854) is 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid?
The canonical SMILES for 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid is CC(CC(=O)O)n1nnnc1-c1cccc2nccnc12.
What is the InChIKey of 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid?
The InChIKey is HRUBENZPCSNSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-8(7-11(20)21)19-13(16-17-18-19)9-3-2-4-10-12(9)15-6-5-14-10/h2-6,8H,7H2,1H3,(H,20,21).
What are the key properties of 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid?
3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid has a molecular weight of 284.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-quinoxalin-5-yltetrazol-1-yl)butanoic acid is sourced from PubChem (CID 104615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).