3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile

C9H10ClN3O2S — CID 80514402

IUPAC3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile
SMILESCC(CCl)CS(=O)(=O)c1nnccc1C#N
InChIInChI=1S/C9H10ClN3O2S/c1-7(4-10)6-16(14,15)9-8(5-11)2-3-12-13-9/h2-3,7H,4,6H2,1H3
InChIKeyVVRHXHHVNBGAJT-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.00
Rot. Bonds4

About 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile

3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile (PubChem CID 80514402) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile
PubChem CID80514402
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile
SMILESCC(CCl)CS(=O)(=O)c1nnccc1C#N
InChIInChI=1S/C9H10ClN3O2S/c1-7(4-10)6-16(14,15)9-8(5-11)2-3-12-13-9/h2-3,7H,4,6H2,1H3
InChIKeyVVRHXHHVNBGAJT-UHFFFAOYSA-N
XLogP1.00
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile (CID 80514402) is 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile is CC(CCl)CS(=O)(=O)c1nnccc1C#N.
What is the InChIKey of 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile?
The InChIKey is VVRHXHHVNBGAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-7(4-10)6-16(14,15)9-8(5-11)2-3-12-13-9/h2-3,7H,4,6H2,1H3.
What are the key properties of 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile?
3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile has a molecular weight of 259.72 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).