5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole

C15H10Cl3N3 — CID 1472023

IUPAC5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H10Cl3N3/c1-2-6-21-13-8-11(17)10(16)7-12(13)20-15(21)9-4-3-5-19-14(9)18/h2-5,7-8H,1,6H2
InChIKeyDBUPLZIIISLAQG-UHFFFAOYSA-N
MW338.63 g/mol
LogP5.24
Rot. Bonds3

About 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole

5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole (PubChem CID 1472023) has the molecular formula C15H10Cl3N3 and a molecular weight of 338.63 g/mol. Its IUPAC name is 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole
PubChem CID1472023
Molecular FormulaC15H10Cl3N3
Molecular Weight338.63 g/mol
Exact Mass336.99
IUPAC Name5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C15H10Cl3N3/c1-2-6-21-13-8-11(17)10(16)7-12(13)20-15(21)9-4-3-5-19-14(9)18/h2-5,7-8H,1,6H2
InChIKeyDBUPLZIIISLAQG-UHFFFAOYSA-N
XLogP5.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole?
The IUPAC name of 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole (CID 1472023) is 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole?
The canonical SMILES for 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole is C=CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole?
The InChIKey is DBUPLZIIISLAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3/c1-2-6-21-13-8-11(17)10(16)7-12(13)20-15(21)9-4-3-5-19-14(9)18/h2-5,7-8H,1,6H2.
What are the key properties of 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole?
5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole has a molecular weight of 338.63 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(2-chloro-3-pyridinyl)-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 1472023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).