5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole

C12H10ClN3O — CID 106420447

IUPAC5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
SMILESClCc1nc2ccccc2n1Cc1ccno1
InChIInChI=1S/C12H10ClN3O/c13-7-12-15-10-3-1-2-4-11(10)16(12)8-9-5-6-14-17-9/h1-6H,7-8H2
InChIKeyKVXMDPABDMSGFF-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.81
Rot. Bonds3

About 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole

5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 106420447) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID106420447
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
SMILESClCc1nc2ccccc2n1Cc1ccno1
InChIInChI=1S/C12H10ClN3O/c13-7-12-15-10-3-1-2-4-11(10)16(12)8-9-5-6-14-17-9/h1-6H,7-8H2
InChIKeyKVXMDPABDMSGFF-UHFFFAOYSA-N
XLogP2.81
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 114186588
3-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406922
5-[[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2-oxazole
CID 106420533
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole
CID 142101817
2-(chloromethyl)-1-[(3-ethyl-2-pyridinyl)methyl]benzimidazole
CID 82742020
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-(chloromethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole
CID 79238244
5-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420298
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole (CID 106420447) is 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole is ClCc1nc2ccccc2n1Cc1ccno1.
What is the InChIKey of 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is KVXMDPABDMSGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c13-7-12-15-10-3-1-2-4-11(10)16(12)8-9-5-6-14-17-9/h1-6H,7-8H2.
What are the key properties of 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 247.69 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 106420447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).