2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole

C9H13ClN2O — CID 116878137

IUPAC2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole
SMILESClCc1ncc(C2CCOCC2)[nH]1
InChIInChI=1S/C9H13ClN2O/c10-5-9-11-6-8(12-9)7-1-3-13-4-2-7/h6-7H,1-5H2,(H,11,12)
InChIKeyBSHYHDDZSFYKPR-UHFFFAOYSA-N
MW200.67 g/mol
LogP2.04
Rot. Bonds2

About 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole

2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole (PubChem CID 116878137) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole
PubChem CID116878137
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole
SMILESClCc1ncc(C2CCOCC2)[nH]1
InChIInChI=1S/C9H13ClN2O/c10-5-9-11-6-8(12-9)7-1-3-13-4-2-7/h6-7H,1-5H2,(H,11,12)
InChIKeyBSHYHDDZSFYKPR-UHFFFAOYSA-N
XLogP2.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole?
The IUPAC name of 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole (CID 116878137) is 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole.
What is the SMILES notation for 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole?
The canonical SMILES for 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole is ClCc1ncc(C2CCOCC2)[nH]1.
What is the InChIKey of 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole?
The InChIKey is BSHYHDDZSFYKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c10-5-9-11-6-8(12-9)7-1-3-13-4-2-7/h6-7H,1-5H2,(H,11,12).
What are the key properties of 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole?
2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole has a molecular weight of 200.67 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(oxan-4-yl)-1H-imidazole is sourced from PubChem (CID 116878137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).