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

C14H13Cl2N3O — CID 106389175

IUPAC2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(C(C)n2c(CCl)nc3ccc(Cl)cc32)o1
InChIInChI=1S/C14H13Cl2N3O/c1-8-7-17-14(20-8)9(2)19-12-5-10(16)3-4-11(12)18-13(19)6-15/h3-5,7,9H,6H2,1-2H3
InChIKeyYSUYYYZCDDKZRV-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.33
Rot. Bonds3

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

2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole (PubChem CID 106389175) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole
PubChem CID106389175
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(C(C)n2c(CCl)nc3ccc(Cl)cc32)o1
InChIInChI=1S/C14H13Cl2N3O/c1-8-7-17-14(20-8)9(2)19-12-5-10(16)3-4-11(12)18-13(19)6-15/h3-5,7,9H,6H2,1-2H3
InChIKeyYSUYYYZCDDKZRV-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole (CID 106389175) is 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole is Cc1cnc(C(C)n2c(CCl)nc3ccc(Cl)cc32)o1.
What is the InChIKey of 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole?
The InChIKey is YSUYYYZCDDKZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c1-8-7-17-14(20-8)9(2)19-12-5-10(16)3-4-11(12)18-13(19)6-15/h3-5,7,9H,6H2,1-2H3.
What are the key properties of 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole?
2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-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 2-[1-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 106389175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).