ethane;2-methyl-5-nitro-1-propylimidazole

C9H17N3O2 — CID 144763653

IUPACethane;2-methyl-5-nitro-1-propylimidazole
SMILESCC.CCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C7H11N3O2.C2H6/c1-3-4-9-6(2)8-5-7(9)10(11)12;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyCOQNLKKJTQRVPO-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.54
Rot. Bonds3

About ethane;2-methyl-5-nitro-1-propylimidazole

ethane;2-methyl-5-nitro-1-propylimidazole (PubChem CID 144763653) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethane;2-methyl-5-nitro-1-propylimidazole.

Molecular Properties

Compound Nameethane;2-methyl-5-nitro-1-propylimidazole
PubChem CID144763653
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Nameethane;2-methyl-5-nitro-1-propylimidazole
SMILESCC.CCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C7H11N3O2.C2H6/c1-3-4-9-6(2)8-5-7(9)10(11)12;1-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyCOQNLKKJTQRVPO-UHFFFAOYSA-N
XLogP2.54
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.54
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

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
CID 61007403
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-5-nitro-1-propylimidazole?
The IUPAC name of ethane;2-methyl-5-nitro-1-propylimidazole (CID 144763653) is ethane;2-methyl-5-nitro-1-propylimidazole.
What is the SMILES notation for ethane;2-methyl-5-nitro-1-propylimidazole?
The canonical SMILES for ethane;2-methyl-5-nitro-1-propylimidazole is CC.CCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of ethane;2-methyl-5-nitro-1-propylimidazole?
The InChIKey is COQNLKKJTQRVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.C2H6/c1-3-4-9-6(2)8-5-7(9)10(11)12;1-2/h5H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-5-nitro-1-propylimidazole?
ethane;2-methyl-5-nitro-1-propylimidazole has a molecular weight of 199.25 g/mol, XLogP of 2.54, 3 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-propylimidazole is sourced from PubChem (CID 144763653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).