3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one

C15H15ClN4O2 — CID 170427965

IUPAC3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc2c(c1)nc(CCl)n2CC1CCO1
InChIInChI=1S/C15H15ClN4O2/c16-8-14-18-12-7-10(19-5-4-17-15(19)21)1-2-13(12)20(14)9-11-3-6-22-11/h1-2,4-5,7,11H,3,6,8-9H2,(H,17,21)
InChIKeyJOOCMLDHHLBRDF-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.04
Rot. Bonds4

About 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one

3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one (PubChem CID 170427965) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one
PubChem CID170427965
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one
SMILESO=c1[nH]ccn1-c1ccc2c(c1)nc(CCl)n2CC1CCO1
InChIInChI=1S/C15H15ClN4O2/c16-8-14-18-12-7-10(19-5-4-17-15(19)21)1-2-13(12)20(14)9-11-3-6-22-11/h1-2,4-5,7,11H,3,6,8-9H2,(H,17,21)
InChIKeyJOOCMLDHHLBRDF-UHFFFAOYSA-N
XLogP2.04
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
CID 54908528
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
6-bromo-2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine
CID 164601856
5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585864
5-chloro-2-[(4-chlorophenoxy)methyl]-1-(oxolan-2-ylmethyl)benzimidazole
CID 46310104
2-ethyl-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 166715649
2-(chloromethyl)-5-fluoro-6-methoxy-1-(oxan-2-ylmethyl)benzimidazole
CID 63598792

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one?
The IUPAC name of 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one (CID 170427965) is 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one?
The canonical SMILES for 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one is O=c1[nH]ccn1-c1ccc2c(c1)nc(CCl)n2CC1CCO1.
What is the InChIKey of 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one?
The InChIKey is JOOCMLDHHLBRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c16-8-14-18-12-7-10(19-5-4-17-15(19)21)1-2-13(12)20(14)9-11-3-6-22-11/h1-2,4-5,7,11H,3,6,8-9H2,(H,17,21).
What are the key properties of 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one?
3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one has a molecular weight of 318.76 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one is sourced from PubChem (CID 170427965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).