2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole

C7H8ClN3O3 — CID 129379662

IUPAC2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole
SMILESO=[N+]([O-])c1cn(CC[C@H]2CO2)c(Cl)n1
InChIInChI=1S/C7H8ClN3O3/c8-7-9-6(11(12)13)3-10(7)2-1-5-4-14-5/h3,5H,1-2,4H2/t5-/m0/s1
InChIKeyROMIWTWWNSAWLQ-YFKPBYRVSA-N
MW217.61 g/mol
LogP1.23
Rot. Bonds4

About 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole

2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole (PubChem CID 129379662) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole.

Molecular Properties

Compound Name2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole
PubChem CID129379662
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Name2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole
SMILESO=[N+]([O-])c1cn(CC[C@H]2CO2)c(Cl)n1
InChIInChI=1S/C7H8ClN3O3/c8-7-9-6(11(12)13)3-10(7)2-1-5-4-14-5/h3,5H,1-2,4H2/t5-/m0/s1
InChIKeyROMIWTWWNSAWLQ-YFKPBYRVSA-N
XLogP1.23
TPSA73.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-(2-chloro-4-nitroimidazol-1-yl)ethoxy]-dimethylsilane
CID 25232171
4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 174474031
2-bromo-1-(cyclopentylmethyl)-4-nitroimidazole
CID 167328065
[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 86709368
2-bromo-1-(cyclopropylmethyl)-4-nitroimidazole
CID 167328062
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
1-butyl-2-methyl-4-nitroimidazole
CID 2801466
1-(2-chloro-4-nitroimidazol-1-yl)-6-(3H-indol-3-yl)-2-methylhexan-2-ol
CID 141290215
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
CID 141088158
1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833
4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 65162891
4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole
CID 65165824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole?
The IUPAC name of 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole (CID 129379662) is 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole.
What is the SMILES notation for 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole?
The canonical SMILES for 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole is O=[N+]([O-])c1cn(CC[C@H]2CO2)c(Cl)n1.
What is the InChIKey of 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole?
The InChIKey is ROMIWTWWNSAWLQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8ClN3O3/c8-7-9-6(11(12)13)3-10(7)2-1-5-4-14-5/h3,5H,1-2,4H2/t5-/m0/s1.
What are the key properties of 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole?
2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole has a molecular weight of 217.61 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole is sourced from PubChem (CID 129379662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).