3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole

C14H14ClN3O2 — CID 81177780

IUPAC3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESCOc1ccc2nc(CCCl)n(Cc3ccon3)c2c1
InChIInChI=1S/C14H14ClN3O2/c1-19-11-2-3-12-13(8-11)18(14(16-12)4-6-15)9-10-5-7-20-17-10/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyNDLACWLHCPFCTI-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.86
Rot. Bonds5

About 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole

3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 81177780) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID81177780
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESCOc1ccc2nc(CCCl)n(Cc3ccon3)c2c1
InChIInChI=1S/C14H14ClN3O2/c1-19-11-2-3-12-13(8-11)18(14(16-12)4-6-15)9-10-5-7-20-17-10/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyNDLACWLHCPFCTI-UHFFFAOYSA-N
XLogP2.86
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole (CID 81177780) is 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole is COc1ccc2nc(CCCl)n(Cc3ccon3)c2c1.
What is the InChIKey of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is NDLACWLHCPFCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-19-11-2-3-12-13(8-11)18(14(16-12)4-6-15)9-10-5-7-20-17-10/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole?
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 291.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 81177780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).