3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

C9H10N4O3 — CID 66046032

IUPAC3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1ccco1)C(=O)O
InChIInChI=1S/C9H10N4O3/c1-6(9(14)15)5-13-8(10-11-12-13)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyDDIQGAFGRFGICB-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.65
Rot. Bonds4

About 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66046032) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66046032
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1ccco1)C(=O)O
InChIInChI=1S/C9H10N4O3/c1-6(9(14)15)5-13-8(10-11-12-13)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyDDIQGAFGRFGICB-UHFFFAOYSA-N
XLogP0.65
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66046032) is 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(Cn1nnnc1-c1ccco1)C(=O)O.
What is the InChIKey of 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is DDIQGAFGRFGICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-6(9(14)15)5-13-8(10-11-12-13)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,14,15).
What are the key properties of 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 222.20 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66046032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).