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

C14H14ClN3O — CID 114180807

IUPAC2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(Cn2c(C(C)Cl)nc3ccccc32)o1
InChIInChI=1S/C14H14ClN3O/c1-9-7-16-13(19-9)8-18-12-6-4-3-5-11(12)17-14(18)10(2)15/h3-7,10H,8H2,1-2H3
InChIKeyJCXFTMCIBREONQ-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.68
Rot. Bonds3

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

2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 114180807) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID114180807
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1cnc(Cn2c(C(C)Cl)nc3ccccc32)o1
InChIInChI=1S/C14H14ClN3O/c1-9-7-16-13(19-9)8-18-12-6-4-3-5-11(12)17-14(18)10(2)15/h3-7,10H,8H2,1-2H3
InChIKeyJCXFTMCIBREONQ-UHFFFAOYSA-N
XLogP3.68
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.68
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-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375479
2-[[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375762
2-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375699
2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
5-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 63280677
4-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,3-thiazole
CID 63826223
2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375416
2-(1-chloroethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115990991
1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 63545927
2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494128

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole (CID 114180807) is 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1cnc(Cn2c(C(C)Cl)nc3ccccc32)o1.
What is the InChIKey of 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is JCXFTMCIBREONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9-7-16-13(19-9)8-18-12-6-4-3-5-11(12)17-14(18)10(2)15/h3-7,10H,8H2,1-2H3.
What are the key properties of 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole?
2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 275.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-chloroethyl)benzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 114180807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).