2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide

C8H16IN3O — CID 130921427

IUPAC2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide
SMILESI.NC(N)=NC[C@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H15N3O.HI/c9-8(10)11-4-5-3-6-1-2-7(5)12-6;/h5-7H,1-4H2,(H4,9,10,11);1H/t5-,6-,7+;/m1./s1
InChIKeyKDUUDLALJSMSLR-IXUZKAFRSA-N
MW297.14 g/mol
LogP0.45
Rot. Bonds2

About 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide

2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide (PubChem CID 130921427) has the molecular formula C8H16IN3O and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide
PubChem CID130921427
Molecular FormulaC8H16IN3O
Molecular Weight297.14 g/mol
Exact Mass297.03
IUPAC Name2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide
SMILESI.NC(N)=NC[C@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H15N3O.HI/c9-8(10)11-4-5-3-6-1-2-7(5)12-6;/h5-7H,1-4H2,(H4,9,10,11);1H/t5-,6-,7+;/m1./s1
InChIKeyKDUUDLALJSMSLR-IXUZKAFRSA-N
XLogP0.45
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N'-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanimidamide
CID 130505243
[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
CID 144577021
1,1,3,3-tetramethyl-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098673
7-oxabicyclo[2.2.1]heptan-2-ylmethanesulfonic acid
CID 156806173
(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 73357616
methyl 2-[(1R,2R)-7-oxabicyclo[2.2.1]heptan-2-yl]acetate
CID 130359597
2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl 2-methylpropanoate
CID 129037323
N'-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122098681
2,6-dioxatricyclo[3.3.2.03,7]decane
CID 12591241
1-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-yl)guanidine
CID 80733007
2,2-dimethyl-N'-(7-oxabicyclo[2.2.1]heptan-2-yl)propanimidamide
CID 80732154
3-(7-oxabicyclo[2.2.1]heptan-2-ylmethoxy)propylsilane
CID 157490785

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide (CID 130921427) is 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide is I.NC(N)=NC[C@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is KDUUDLALJSMSLR-IXUZKAFRSA-N. The full InChI is InChI=1S/C8H15N3O.HI/c9-8(10)11-4-5-3-6-1-2-7(5)12-6;/h5-7H,1-4H2,(H4,9,10,11);1H/t5-,6-,7+;/m1./s1.
What are the key properties of 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide?
2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 297.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 130921427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).