3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine

C6H12ClN3 — CID 131664263

IUPAC3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine
SMILESClC1CC2CCNC2NN1
InChIInChI=1S/C6H12ClN3/c7-5-3-4-1-2-8-6(4)10-9-5/h4-6,8-10H,1-3H2
InChIKeyIUWAOIARLUONFT-UHFFFAOYSA-N
MW161.64 g/mol
LogP-0.02
Rot. Bonds

About 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine

3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine (PubChem CID 131664263) has the molecular formula C6H12ClN3 and a molecular weight of 161.64 g/mol. Its IUPAC name is 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine
PubChem CID131664263
Molecular FormulaC6H12ClN3
Molecular Weight161.64 g/mol
Exact Mass161.07
IUPAC Name3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine
SMILESClC1CC2CCNC2NN1
InChIInChI=1S/C6H12ClN3/c7-5-3-4-1-2-8-6(4)10-9-5/h4-6,8-10H,1-3H2
InChIKeyIUWAOIARLUONFT-UHFFFAOYSA-N
XLogP-0.02
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.64
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine (CID 131664263) is 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine is ClC1CC2CCNC2NN1.
What is the InChIKey of 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine?
The InChIKey is IUWAOIARLUONFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3/c7-5-3-4-1-2-8-6(4)10-9-5/h4-6,8-10H,1-3H2.
What are the key properties of 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine?
3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine has a molecular weight of 161.64 g/mol, XLogP of -0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 131664263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).