[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid

C9H13ClN4O5 — CID 141088158

IUPAC[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
SMILESCN(C[C@@](C)(O)Cn1cc([N+](=O)[O-])nc1Cl)C(=O)O
InChIInChI=1S/C9H13ClN4O5/c1-9(17,4-12(2)8(15)16)5-13-3-6(14(18)19)11-7(13)10/h3,17H,4-5H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyHIRRRWBSHWCSFB-SECBINFHSA-N
MW292.68 g/mol
LogP0.81
Rot. Bonds5

About [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid

[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid (PubChem CID 141088158) has the molecular formula C9H13ClN4O5 and a molecular weight of 292.68 g/mol. Its IUPAC name is [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
PubChem CID141088158
Molecular FormulaC9H13ClN4O5
Molecular Weight292.68 g/mol
Exact Mass292.06
IUPAC Name[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
SMILESCN(C[C@@](C)(O)Cn1cc([N+](=O)[O-])nc1Cl)C(=O)O
InChIInChI=1S/C9H13ClN4O5/c1-9(17,4-12(2)8(15)16)5-13-3-6(14(18)19)11-7(13)10/h3,17H,4-5H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyHIRRRWBSHWCSFB-SECBINFHSA-N
XLogP0.81
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-azido-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 130362833
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
CID 23081517
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] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 69482297
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-(1-phenylprop-1-enoxy)piperidin-1-yl]propan-2-ol
CID 69479628
1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-ol
CID 23080233
[3-(2-bromo-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] methanesulfonate
CID 129102678
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide;hydrochloride
CID 119654002
tert-butyl-[2-(2-chloro-4-nitroimidazol-1-yl)ethoxy]-dimethylsilane
CID 25232171
(2S)-1-(2-chloro-4-nitroimidazol-1-yl)-2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]propan-2-ol
CID 69479606
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23081591

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid?
The IUPAC name of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid (CID 141088158) is [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid?
The canonical SMILES for [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid is CN(C[C@@](C)(O)Cn1cc([N+](=O)[O-])nc1Cl)C(=O)O.
What is the InChIKey of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid?
The InChIKey is HIRRRWBSHWCSFB-SECBINFHSA-N. The full InChI is InChI=1S/C9H13ClN4O5/c1-9(17,4-12(2)8(15)16)5-13-3-6(14(18)19)11-7(13)10/h3,17H,4-5H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid?
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid has a molecular weight of 292.68 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid is sourced from PubChem (CID 141088158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).