1-azabicyclo[2.2.2]octane-3-carbohydrazide

C8H15N3O — CID 573413

IUPAC1-azabicyclo[2.2.2]octane-3-carbohydrazide
SMILESNNC(=O)C1CN2CCC1CC2
InChIInChI=1S/C8H15N3O/c9-10-8(12)7-5-11-3-1-6(7)2-4-11/h6-7H,1-5,9H2,(H,10,12)
InChIKeyJXKIYTWJAZONAT-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.68
Rot. Bonds1

About 1-azabicyclo[2.2.2]octane-3-carbohydrazide

1-azabicyclo[2.2.2]octane-3-carbohydrazide (PubChem CID 573413) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane-3-carbohydrazide.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane-3-carbohydrazide
PubChem CID573413
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name1-azabicyclo[2.2.2]octane-3-carbohydrazide
SMILESNNC(=O)C1CN2CCC1CC2
InChIInChI=1S/C8H15N3O/c9-10-8(12)7-5-11-3-1-6(7)2-4-11/h6-7H,1-5,9H2,(H,10,12)
InChIKeyJXKIYTWJAZONAT-UHFFFAOYSA-N
XLogP-0.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azabicyclo[2.2.2]octane;methyl 1-azabicyclo[2.2.2]octane-3-carboxylate;hydrochloride
CID 172821222
cis-(1S,2R)-cyclopentane-1,2-dicarbohydrazide
CID 130731478
N-pyridin-3-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10263302
3-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxopropanal
CID 19432884
(3R)-N-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11485757
(3R)-N-[4-(4-formamidophenyl)phenyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 142994358
N-(5-phenylfuran-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 10017469
[4-[4-[[(3S)-1-azabicyclo[2.2.2]octane-3-carbonyl]amino]phenyl]phenyl] hydrogen carbonate
CID 69338916
2-amino-1-[(3R,4S)-1-azabicyclo[2.2.1]heptan-3-yl]ethanone
CID 131859028
(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carboxylic acid;hydrobromide
CID 67402613
N-(4-thiophen-2-ylphenyl)-1-azabicyclo[2.2.2]octane-3-carboxamide;hydrochloride
CID 10236954
1-azabicyclo[3.2.1]octan-4-ylhydrazine
CID 105365386

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane-3-carbohydrazide?
The IUPAC name of 1-azabicyclo[2.2.2]octane-3-carbohydrazide (CID 573413) is 1-azabicyclo[2.2.2]octane-3-carbohydrazide.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane-3-carbohydrazide?
The canonical SMILES for 1-azabicyclo[2.2.2]octane-3-carbohydrazide is NNC(=O)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octane-3-carbohydrazide?
The InChIKey is JXKIYTWJAZONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c9-10-8(12)7-5-11-3-1-6(7)2-4-11/h6-7H,1-5,9H2,(H,10,12).
What are the key properties of 1-azabicyclo[2.2.2]octane-3-carbohydrazide?
1-azabicyclo[2.2.2]octane-3-carbohydrazide has a molecular weight of 169.23 g/mol, XLogP of -0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane-3-carbohydrazide is sourced from PubChem (CID 573413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).