2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate

C7H9N3O6-2 — CID 68777643

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
SMILESCc1ncc([N+](=O)[O-])n1CCO.O=C([O-])[O-]
InChIInChI=1S/C6H9N3O3.CH2O3/c1-5-7-4-6(9(11)12)8(5)2-3-10;2-1(3)4/h4,10H,2-3H2,1H3;(H2,2,3,4)/p-2
InChIKeyDFSJBYGLDVIWSX-UHFFFAOYSA-L
MW231.16 g/mol
LogP-2.35
Rot. Bonds3

About 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate

2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate (PubChem CID 68777643) has the molecular formula C7H9N3O6-2 and a molecular weight of 231.16 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
PubChem CID68777643
Molecular FormulaC7H9N3O6-2
Molecular Weight231.16 g/mol
Exact Mass231.05
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
SMILESCc1ncc([N+](=O)[O-])n1CCO.O=C([O-])[O-]
InChIInChI=1S/C6H9N3O3.CH2O3/c1-5-7-4-6(9(11)12)8(5)2-3-10;2-1(3)4/h4,10H,2-3H2,1H3;(H2,2,3,4)/p-2
InChIKeyDFSJBYGLDVIWSX-UHFFFAOYSA-L
XLogP-2.35
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
CID 174870539
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
1,1,2,2,3,3-hexadeuterio-3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol
CID 71752371
2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
CID 162159619

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate (CID 68777643) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate is Cc1ncc([N+](=O)[O-])n1CCO.O=C([O-])[O-].
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate?
The InChIKey is DFSJBYGLDVIWSX-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H9N3O3.CH2O3/c1-5-7-4-6(9(11)12)8(5)2-3-10;2-1(3)4/h4,10H,2-3H2,1H3;(H2,2,3,4)/p-2.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate?
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate has a molecular weight of 231.16 g/mol, XLogP of -2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate is sourced from PubChem (CID 68777643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).