1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol

C8H12ClN3O2 — CID 171893317

IUPAC1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCCl)nn1
InChIInChI=1S/C8H12ClN3O2/c9-4-3-6(13)8(14)5-1-2-7(10)12-11-5/h1-2,6,8,13-14H,3-4H2,(H2,10,12)
InChIKeyZOHBOSOWATUDGH-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.08
Rot. Bonds4

About 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol

1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol (PubChem CID 171893317) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol
PubChem CID171893317
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCCl)nn1
InChIInChI=1S/C8H12ClN3O2/c9-4-3-6(13)8(14)5-1-2-7(10)12-11-5/h1-2,6,8,13-14H,3-4H2,(H2,10,12)
InChIKeyZOHBOSOWATUDGH-UHFFFAOYSA-N
XLogP0.08
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 167668034
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CID 117104935
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CID 170817391
CID 170817391
CID 170819393
CID 170819393
CID 170821451
CID 170821451
CID 170825539
CID 170825539
CID 170827583
CID 170827583
CID 170829066
CID 170829066
CID 171857483
CID 171857483
CID 171859499
CID 171859499

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol (CID 171893317) is 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol is Nc1ccc(C(O)C(O)CCCl)nn1.
What is the InChIKey of 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol?
The InChIKey is ZOHBOSOWATUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2/c9-4-3-6(13)8(14)5-1-2-7(10)12-11-5/h1-2,6,8,13-14H,3-4H2,(H2,10,12).
What are the key properties of 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol?
1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol has a molecular weight of 217.66 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyridazin-3-yl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171893317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).