2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid

C9H14N4O3 — CID 66042978

IUPAC2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C1CCCCO1
InChIInChI=1S/C9H14N4O3/c1-6(9(14)15)13-8(10-11-12-13)7-4-2-3-5-16-7/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyXZXODUSWFNOKAA-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.56
Rot. Bonds3

About 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid

2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid (PubChem CID 66042978) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid
PubChem CID66042978
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1C1CCCCO1
InChIInChI=1S/C9H14N4O3/c1-6(9(14)15)13-8(10-11-12-13)7-4-2-3-5-16-7/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyXZXODUSWFNOKAA-UHFFFAOYSA-N
XLogP0.56
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid (CID 66042978) is 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1C1CCCCO1.
What is the InChIKey of 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is XZXODUSWFNOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(9(14)15)13-8(10-11-12-13)7-4-2-3-5-16-7/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid?
2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(oxan-2-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66042978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).