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

C8H13N5O — CID 58732562

IUPAC(3R,4R)-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?/m1/s1
InChIKeyLSHROYATRPTMNN-GXOFWPNESA-N
MW195.23 g/mol
LogP-0.13
Rot. Bonds1

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

(3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane (PubChem CID 58732562) has the molecular formula C8H13N5O and a molecular weight of 195.23 g/mol. Its IUPAC name is (3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane
PubChem CID58732562
Molecular FormulaC8H13N5O
Molecular Weight195.23 g/mol
Exact Mass195.11
IUPAC Name(3R,4R)-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?/m1/s1
InChIKeyLSHROYATRPTMNN-GXOFWPNESA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 44317486
3-(5-Methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 19610880
3-(5-Methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane;hydrochloride
CID 19610879
3-(5-Ethyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 19610896
3-(5-Ethyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane;hydrochloride
CID 19610916
(3R,4R)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 58732567
4-(5-Methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 69607894
(3R,4S)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane
CID 91110999
(3S,4S)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 15663662

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of (3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane (CID 58732562) is (3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for (3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for (3R,4R)-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,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is LSHROYATRPTMNN-GXOFWPNESA-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?/m1/s1.
What are the key properties of (3R,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane?
(3R,4R)-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,4R)-3-(5-methyltetrazol-2-yl)-1-oxido-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 58732562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).