2-azabicyclo[2.2.1]heptane;azane;hydrate

C6H16N2O — CID 175690647

IUPAC2-azabicyclo[2.2.1]heptane;azane;hydrate
SMILESC1CC2CC1CN2.N.O
InChIInChI=1S/C6H11N.H3N.H2O/c1-2-6-3-5(1)4-7-6;;/h5-7H,1-4H2;1H3;1H2
InChIKeyQKYFVBXWPBEFID-UHFFFAOYSA-N
MW132.21 g/mol
LogP0.10
Rot. Bonds

About 2-azabicyclo[2.2.1]heptane;azane;hydrate

2-azabicyclo[2.2.1]heptane;azane;hydrate (PubChem CID 175690647) has the molecular formula C6H16N2O and a molecular weight of 132.21 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptane;azane;hydrate.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptane;azane;hydrate
PubChem CID175690647
Molecular FormulaC6H16N2O
Molecular Weight132.21 g/mol
Exact Mass132.13
IUPAC Name2-azabicyclo[2.2.1]heptane;azane;hydrate
SMILESC1CC2CC1CN2.N.O
InChIInChI=1S/C6H11N.H3N.H2O/c1-2-6-3-5(1)4-7-6;;/h5-7H,1-4H2;1H3;1H2
InChIKeyQKYFVBXWPBEFID-UHFFFAOYSA-N
XLogP0.10
TPSA78.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.21
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-azabicyclo[2.2.1]heptane;palladium(2+);diacetate
CID 175847987
(1R,4R,6R)-2-azabicyclo[4.2.1]nonan-4-amine
CID 155155417
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)
CID 167611095
2-azabicyclo[2.2.2]octane;ethane
CID 176988087
7-azabicyclo[4.2.2]decane
CID 18518507
3-thia-9-azabicyclo[5.2.1]decane
CID 118210544
(1R)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;6-azabicyclo[3.1.1]heptane;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;(2R,5S)-2,5-dimethylpiperidine
CID 158369855
3-azabicyclo[3.3.2]decane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[3.3.1]nonane;3-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;pentakis(2-methylpropane)
CID 167581842
methyl 7-azabicyclo[4.2.2]decane-4-carboxylate
CID 129261220
3-thia-6-azabicyclo[3.2.1]octane
CID 84762281
2-methyl-3-azabicyclo[3.2.1]octane
CID 20522177
(5S)-2-azabicyclo[2.2.2]octan-5-amine
CID 146429192

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptane;azane;hydrate?
The IUPAC name of 2-azabicyclo[2.2.1]heptane;azane;hydrate (CID 175690647) is 2-azabicyclo[2.2.1]heptane;azane;hydrate.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptane;azane;hydrate?
The canonical SMILES for 2-azabicyclo[2.2.1]heptane;azane;hydrate is C1CC2CC1CN2.N.O.
What is the InChIKey of 2-azabicyclo[2.2.1]heptane;azane;hydrate?
The InChIKey is QKYFVBXWPBEFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.H3N.H2O/c1-2-6-3-5(1)4-7-6;;/h5-7H,1-4H2;1H3;1H2.
What are the key properties of 2-azabicyclo[2.2.1]heptane;azane;hydrate?
2-azabicyclo[2.2.1]heptane;azane;hydrate has a molecular weight of 132.21 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptane;azane;hydrate is sourced from PubChem (CID 175690647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).