3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile

C10H7BClN3S — CID 166128115

IUPAC3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile
SMILESN#CB1CC(c2cc3cc(Cl)nnc3s2)C1
InChIInChI=1S/C10H7BClN3S/c12-9-2-6-1-8(16-10(6)15-14-9)7-3-11(4-7)5-13/h1-2,7H,3-4H2
InChIKeyIWBNYQIOBXZMAX-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.00
Rot. Bonds1

About 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile

3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile (PubChem CID 166128115) has the molecular formula C10H7BClN3S and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile
PubChem CID166128115
Molecular FormulaC10H7BClN3S
Molecular Weight247.52 g/mol
Exact Mass247.01
IUPAC Name3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile
SMILESN#CB1CC(c2cc3cc(Cl)nnc3s2)C1
InChIInChI=1S/C10H7BClN3S/c12-9-2-6-1-8(16-10(6)15-14-9)7-3-11(4-7)5-13/h1-2,7H,3-4H2
InChIKeyIWBNYQIOBXZMAX-UHFFFAOYSA-N
XLogP3.00
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dichloro-4-(thien-2-yl)pyridazine
CID 22609950
3-(Benzo[b]thiophen-2-yl)-6-chloropyridazine
CID 86710555
3-Chloro-6-propan-2-ylthieno[2,3-c]pyridazin-5-amine
CID 123586516
3-Chloro-6,7-dimethylthieno[3,2-c]pyridazine
CID 157153766
2-(3-Chlorothieno[2,3-c]pyridazin-6-yl)ethanamine
CID 166128008
3-(3-Chlorothieno[3,2-c]pyridazin-6-yl)boretane-1-carbonitrile
CID 166128165
4-(3-Chloro-5-methylthieno[2,3-c]pyridazin-6-yl)borinane-1-carbonitrile
CID 166128175
3,6-Dichloro-5-cyclopropylthieno[2,3-c]pyridazine
CID 170349987
3-Chloro-5-methylthieno[2,3-c]pyridazin-6-amine
CID 170350002
3-Chloro-5-cyclopropylthieno[2,3-c]pyridazin-6-amine
CID 170350052
3,6-Dichloro-5-methylthieno[2,3-c]pyridazine
CID 170350232
6-Chloro-3,5-dimethylthieno[2,3-c]pyridazine
CID 170581705

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile?
The IUPAC name of 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile (CID 166128115) is 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile.
What is the SMILES notation for 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile?
The canonical SMILES for 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile is N#CB1CC(c2cc3cc(Cl)nnc3s2)C1.
What is the InChIKey of 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile?
The InChIKey is IWBNYQIOBXZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BClN3S/c12-9-2-6-1-8(16-10(6)15-14-9)7-3-11(4-7)5-13/h1-2,7H,3-4H2.
What are the key properties of 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile?
3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile has a molecular weight of 247.52 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothieno[2,3-c]pyridazin-6-yl)boretane-1-carbonitrile is sourced from PubChem (CID 166128115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).