ethane;2-methyl-5-nitro-1-propan-2-ylimidazole

C9H17N3O2 — CID 143610883

IUPACethane;2-methyl-5-nitro-1-propan-2-ylimidazole
SMILESCC.Cc1ncc([N+](=O)[O-])n1C(C)C
InChIInChI=1S/C7H11N3O2.C2H6/c1-5(2)9-6(3)8-4-7(9)10(11)12;1-2/h4-5H,1-3H3;1-2H3
InChIKeyJLPGMTBPOHGHGM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.71
Rot. Bonds2

About ethane;2-methyl-5-nitro-1-propan-2-ylimidazole

ethane;2-methyl-5-nitro-1-propan-2-ylimidazole (PubChem CID 143610883) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethane;2-methyl-5-nitro-1-propan-2-ylimidazole.

Molecular Properties

Compound Nameethane;2-methyl-5-nitro-1-propan-2-ylimidazole
PubChem CID143610883
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Nameethane;2-methyl-5-nitro-1-propan-2-ylimidazole
SMILESCC.Cc1ncc([N+](=O)[O-])n1C(C)C
InChIInChI=1S/C7H11N3O2.C2H6/c1-5(2)9-6(3)8-4-7(9)10(11)12;1-2/h4-5H,1-3H3;1-2H3
InChIKeyJLPGMTBPOHGHGM-UHFFFAOYSA-N
XLogP2.71
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 97049554
1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 22622770
1-chloro-2-methyl-5-nitroimidazole
CID 174540208
2-methyl-5-nitro-1-(trifluoromethyl)imidazole
CID 141070667
1-(deuteriomethyl)-2-methyl-5-nitroimidazole
CID 169225400
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
N,N,2-trimethyl-5-nitroimidazole-1-carboxamide
CID 154348868
trimethyl-[1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yloxy]silane
CID 71324115
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-nitro-1-propan-2-ylimidazole?
The IUPAC name of ethane;2-methyl-5-nitro-1-propan-2-ylimidazole (CID 143610883) is ethane;2-methyl-5-nitro-1-propan-2-ylimidazole.
What is the SMILES notation for ethane;2-methyl-5-nitro-1-propan-2-ylimidazole?
The canonical SMILES for ethane;2-methyl-5-nitro-1-propan-2-ylimidazole is CC.Cc1ncc([N+](=O)[O-])n1C(C)C.
What is the InChIKey of ethane;2-methyl-5-nitro-1-propan-2-ylimidazole?
The InChIKey is JLPGMTBPOHGHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.C2H6/c1-5(2)9-6(3)8-4-7(9)10(11)12;1-2/h4-5H,1-3H3;1-2H3.
What are the key properties of ethane;2-methyl-5-nitro-1-propan-2-ylimidazole?
ethane;2-methyl-5-nitro-1-propan-2-ylimidazole has a molecular weight of 199.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-5-nitro-1-propan-2-ylimidazole is sourced from PubChem (CID 143610883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).