3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine

C12H18ClN3O — CID 82701305

IUPAC3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine
SMILESCc1ccc(N2CCC(OCCCl)CC2)nn1
InChIInChI=1S/C12H18ClN3O/c1-10-2-3-12(15-14-10)16-7-4-11(5-8-16)17-9-6-13/h2-3,11H,4-9H2,1H3
InChIKeyPHVUTBPVHRITBX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.01
Rot. Bonds4

About 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine

3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine (PubChem CID 82701305) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine.

Molecular Properties

Compound Name3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine
PubChem CID82701305
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine
SMILESCc1ccc(N2CCC(OCCCl)CC2)nn1
InChIInChI=1S/C12H18ClN3O/c1-10-2-3-12(15-14-10)16-7-4-11(5-8-16)17-9-6-13/h2-3,11H,4-9H2,1H3
InChIKeyPHVUTBPVHRITBX-UHFFFAOYSA-N
XLogP2.01
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine?
The IUPAC name of 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine (CID 82701305) is 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine.
What is the SMILES notation for 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine?
The canonical SMILES for 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine is Cc1ccc(N2CCC(OCCCl)CC2)nn1.
What is the InChIKey of 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine?
The InChIKey is PHVUTBPVHRITBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-10-2-3-12(15-14-10)16-7-4-11(5-8-16)17-9-6-13/h2-3,11H,4-9H2,1H3.
What are the key properties of 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine?
3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine has a molecular weight of 255.75 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethoxy)piperidin-1-yl]-6-methylpyridazine is sourced from PubChem (CID 82701305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).