5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole

C14H13Cl2N3O — CID 115471371

IUPAC5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2c(C(C)Cl)nc3ccc(Cl)cc32)on1
InChIInChI=1S/C14H13Cl2N3O/c1-8-5-11(20-18-8)7-19-13-6-10(16)3-4-12(13)17-14(19)9(2)15/h3-6,9H,7H2,1-2H3
InChIKeySBMJXJAXVSPLPB-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.33
Rot. Bonds3

About 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole

5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 115471371) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID115471371
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2c(C(C)Cl)nc3ccc(Cl)cc32)on1
InChIInChI=1S/C14H13Cl2N3O/c1-8-5-11(20-18-8)7-19-13-6-10(16)3-4-12(13)17-14(19)9(2)15/h3-6,9H,7H2,1-2H3
InChIKeySBMJXJAXVSPLPB-UHFFFAOYSA-N
XLogP4.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole (CID 115471371) is 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(Cn2c(C(C)Cl)nc3ccc(Cl)cc32)on1.
What is the InChIKey of 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is SBMJXJAXVSPLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c1-8-5-11(20-18-8)7-19-13-6-10(16)3-4-12(13)17-14(19)9(2)15/h3-6,9H,7H2,1-2H3.
What are the key properties of 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 310.18 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 115471371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).