4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

C14H13Cl2N3O — CID 79238246

IUPAC4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cn1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C14H13Cl2N3O/c1-8-10(9(2)20-18-8)7-19-13(6-15)17-12-5-3-4-11(16)14(12)19/h3-5H,6-7H2,1-2H3
InChIKeyUYFABEGFPYWKPK-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.08
Rot. Bonds3

About 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 79238246) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID79238246
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cn1c(CCl)nc2cccc(Cl)c21
InChIInChI=1S/C14H13Cl2N3O/c1-8-10(9(2)20-18-8)7-19-13(6-15)17-12-5-3-4-11(16)14(12)19/h3-5H,6-7H2,1-2H3
InChIKeyUYFABEGFPYWKPK-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 79238246) is 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1Cn1c(CCl)nc2cccc(Cl)c21.
What is the InChIKey of 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UYFABEGFPYWKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c1-8-10(9(2)20-18-8)7-19-13(6-15)17-12-5-3-4-11(16)14(12)19/h3-5H,6-7H2,1-2H3.
What are the key properties of 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 310.18 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 79238246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).