2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol

C6H8ClN3O3 — CID 67810048

IUPAC2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol
SMILESO=[N+]([O-])c1ncc(CCO)n1CCl
InChIInChI=1S/C6H8ClN3O3/c7-4-9-5(1-2-11)3-8-6(9)10(12)13/h3,11H,1-2,4H2
InChIKeyVDEOEDPGKCMBGJ-UHFFFAOYSA-N
MW205.60 g/mol
LogP0.52
Rot. Bonds4

About 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol

2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol (PubChem CID 67810048) has the molecular formula C6H8ClN3O3 and a molecular weight of 205.60 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol
PubChem CID67810048
Molecular FormulaC6H8ClN3O3
Molecular Weight205.60 g/mol
Exact Mass205.03
IUPAC Name2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol
SMILESO=[N+]([O-])c1ncc(CCO)n1CCl
InChIInChI=1S/C6H8ClN3O3/c7-4-9-5(1-2-11)3-8-6(9)10(12)13/h3,11H,1-2,4H2
InChIKeyVDEOEDPGKCMBGJ-UHFFFAOYSA-N
XLogP0.52
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-Propanediol, 2-(1-methyl-2-nitro-1H-imidazol-5-yl)-
CID 3048968
Imidazole-1-ethanol, 5-ethyl-2-nitro-
CID 90178
Imidazole-5-ethanol, alpha,1-dimethyl-2-nitro-
CID 90954
Imidazole-1-ethanol, 5-isopropyl-2-nitro-
CID 211782
Imidazole-5-ethanol, 1-methyl-2-nitro-
CID 90182
2-(1-methyl-1H-imidazol-5-yl)ethan-1-ol
CID 54505979
2-(3-Methyl-2-nitroimidazol-4-yl)propan-1-ol
CID 12439049
2-(1-methyl-1H-imidazol-4-yl)ethan-1-ol
CID 12236737
Hydroxyethyl-nitro imidazole
CID 54077026
1-Hydroxy-4-(methoxyethyl)imidazole
CID 129733473
2-Amino-2-(2-chloro-3-methylimidazol-4-yl)ethanol
CID 134859864
2-(1,2-Diethylimidazol-4-yl)ethanol
CID 188463

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol?
The IUPAC name of 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol (CID 67810048) is 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol.
What is the SMILES notation for 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol?
The canonical SMILES for 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol is O=[N+]([O-])c1ncc(CCO)n1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol?
The InChIKey is VDEOEDPGKCMBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O3/c7-4-9-5(1-2-11)3-8-6(9)10(12)13/h3,11H,1-2,4H2.
What are the key properties of 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol?
2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol has a molecular weight of 205.60 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-2-nitroimidazol-4-yl]ethanol is sourced from PubChem (CID 67810048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).