(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane

C8H13N5O — CID 91110999

IUPAC(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane
SMILESCc1nnn([C@H]2C[N+]3([O-])CC[C@H]2C3)n1
InChIInChI=1S/C8H13N5O/c1-6-9-11-12(10-6)8-5-13(14)3-2-7(8)4-13/h7-8H,2-5H2,1H3/t7-,8-,13?/m0/s1
InChIKeyLSHROYATRPTMNN-UDUUBDRPSA-N
MW195.23 g/mol
LogP-0.13
Rot. Bonds1

About (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane

(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane (PubChem CID 91110999) has the molecular formula C8H13N5O and a molecular weight of 195.23 g/mol. Its IUPAC name is (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane
PubChem CID91110999
Molecular FormulaC8H13N5O
Molecular Weight195.23 g/mol
Exact Mass195.11
IUPAC Name(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane
SMILESCc1nnn([C@H]2C[N+]3([O-])CC[C@H]2C3)n1
InChIInChI=1S/C8H13N5O/c1-6-9-11-12(10-6)8-5-13(14)3-2-7(8)4-13/h7-8H,2-5H2,1H3/t7-,8-,13?/m0/s1
InChIKeyLSHROYATRPTMNN-UDUUBDRPSA-N
XLogP-0.13
TPSA66.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane (CID 91110999) is (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane is Cc1nnn([C@H]2C[N+]3([O-])CC[C@H]2C3)n1.
What is the InChIKey of (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is LSHROYATRPTMNN-UDUUBDRPSA-N. The full InChI is InChI=1S/C8H13N5O/c1-6-9-11-12(10-6)8-5-13(14)3-2-7(8)4-13/h7-8H,2-5H2,1H3/t7-,8-,13?/m0/s1.
What are the key properties of (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane has a molecular weight of 195.23 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 91110999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).