3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine

C10H16N4O3 — CID 43421926

IUPAC3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
SMILESCC(Nc1c([N+](=O)[O-])ncn1C)C1CCCO1
InChIInChI=1S/C10H16N4O3/c1-7(8-4-3-5-17-8)12-10-9(14(15)16)11-6-13(10)2/h6-8,12H,3-5H2,1-2H3
InChIKeyVTKRQKGSQXLTIE-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.31
Rot. Bonds4

About 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine

3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine (PubChem CID 43421926) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
PubChem CID43421926
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
SMILESCC(Nc1c([N+](=O)[O-])ncn1C)C1CCCO1
InChIInChI=1S/C10H16N4O3/c1-7(8-4-3-5-17-8)12-10-9(14(15)16)11-6-13(10)2/h6-8,12H,3-5H2,1-2H3
InChIKeyVTKRQKGSQXLTIE-UHFFFAOYSA-N
XLogP1.31
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80780888
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
N-(2-cyclopropylpropyl)-3-methyl-5-nitroimidazol-4-amine
CID 115591461
2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 61016160
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80782028
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
3-methyl-N-(2-methylcyclopentyl)-5-nitroimidazol-4-amine
CID 63281307

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine?
The IUPAC name of 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine (CID 43421926) is 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine?
The canonical SMILES for 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine is CC(Nc1c([N+](=O)[O-])ncn1C)C1CCCO1.
What is the InChIKey of 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine?
The InChIKey is VTKRQKGSQXLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7(8-4-3-5-17-8)12-10-9(14(15)16)11-6-13(10)2/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine?
3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine has a molecular weight of 240.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine is sourced from PubChem (CID 43421926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).