1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole

C14H13ClN4 — CID 61257451

IUPAC1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3ccc(CCl)nn3)c2cc1C
InChIInChI=1S/C14H13ClN4/c1-9-5-12-13(6-10(9)2)19(8-16-12)14-4-3-11(7-15)17-18-14/h3-6,8H,7H2,1-2H3
InChIKeyIWFFRDVGGKNLJH-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.17
Rot. Bonds2

About 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole

1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole (PubChem CID 61257451) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole
PubChem CID61257451
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole
SMILESCc1cc2ncn(-c3ccc(CCl)nn3)c2cc1C
InChIInChI=1S/C14H13ClN4/c1-9-5-12-13(6-10(9)2)19(8-16-12)14-4-3-11(7-15)17-18-14/h3-6,8H,7H2,1-2H3
InChIKeyIWFFRDVGGKNLJH-UHFFFAOYSA-N
XLogP3.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.17
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 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole?
The IUPAC name of 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole (CID 61257451) is 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole is Cc1cc2ncn(-c3ccc(CCl)nn3)c2cc1C.
What is the InChIKey of 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole?
The InChIKey is IWFFRDVGGKNLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-9-5-12-13(6-10(9)2)19(8-16-12)14-4-3-11(7-15)17-18-14/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole?
1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole has a molecular weight of 272.74 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(chloromethyl)pyridazin-3-yl]-5,6-dimethylbenzimidazole is sourced from PubChem (CID 61257451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).