3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid

C12H19N5O4 — CID 19757987

IUPAC3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCCn1nnc(C2CN3CCC2CC3)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H17N5.C2H2O4/c1-2-15-12-10(11-13-15)9-7-14-5-3-8(9)4-6-14;3-1(4)2(5)6/h8-9H,2-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyMSQGSHBWJYMWLV-UHFFFAOYSA-N
MW297.32 g/mol
LogP-0.34
Rot. Bonds2

About 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid

3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid (PubChem CID 19757987) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid.

Molecular Properties

Compound Name3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
PubChem CID19757987
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
SMILESCCn1nnc(C2CN3CCC2CC3)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H17N5.C2H2O4/c1-2-15-12-10(11-13-15)9-7-14-5-3-8(9)4-6-14;3-1(4)2(5)6/h8-9H,2-7H2,1H3;(H,3,4)(H,5,6)
InChIKeyMSQGSHBWJYMWLV-UHFFFAOYSA-N
XLogP-0.34
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The IUPAC name of 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid (CID 19757987) is 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid.
What is the SMILES notation for 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The canonical SMILES for 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid is CCn1nnc(C2CN3CCC2CC3)n1.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
The InChIKey is MSQGSHBWJYMWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5.C2H2O4/c1-2-15-12-10(11-13-15)9-7-14-5-3-8(9)4-6-14;3-1(4)2(5)6/h8-9H,2-7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid?
3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid has a molecular weight of 297.32 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyltetrazol-5-yl)-1-azabicyclo[2.2.2]octane;oxalic acid is sourced from PubChem (CID 19757987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).