[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate

C8H11ClN4O5 — CID 174474065

IUPAC[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C8H11ClN4O5/c1-10-8(15)18-4-5(14)2-12-3-6(13(16)17)11-7(12)9/h3,5,14H,2,4H2,1H3,(H,10,15)
InChIKeyZAJQIRZNBFAVKN-UHFFFAOYSA-N
MW278.65 g/mol
LogP0.16
Rot. Bonds5

About [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate

[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate (PubChem CID 174474065) has the molecular formula C8H11ClN4O5 and a molecular weight of 278.65 g/mol. Its IUPAC name is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate
PubChem CID174474065
Molecular FormulaC8H11ClN4O5
Molecular Weight278.65 g/mol
Exact Mass278.04
IUPAC Name[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C8H11ClN4O5/c1-10-8(15)18-4-5(14)2-12-3-6(13(16)17)11-7(12)9/h3,5,14H,2,4H2,1H3,(H,10,15)
InChIKeyZAJQIRZNBFAVKN-UHFFFAOYSA-N
XLogP0.16
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-chloro-4-nitroimidazol-1-yl)-1-(4-fluorophenyl)-4-hydroxypentan-2-yl]carbamic acid
CID 174474213
1-(2-chloroethylamino)-3-(2-methyl-4-nitroimidazol-1-yl)propan-2-ol
CID 14621556
[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 86709368
[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl N-methylcarbamate
CID 69481298
4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 174474031
tert-butyl-[2-(2-chloro-4-nitroimidazol-1-yl)ethoxy]-dimethylsilane
CID 25232171
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
CID 141088158
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
(2S)-2-methyl-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-ol
CID 59711077
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 15163437

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate?
The IUPAC name of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate (CID 174474065) is [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate.
What is the SMILES notation for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate?
The canonical SMILES for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate is CNC(=O)OCC(O)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate?
The InChIKey is ZAJQIRZNBFAVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O5/c1-10-8(15)18-4-5(14)2-12-3-6(13(16)17)11-7(12)9/h3,5,14H,2,4H2,1H3,(H,10,15).
What are the key properties of [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate?
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate has a molecular weight of 278.65 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate is sourced from PubChem (CID 174474065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).