2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine

C11H16N4O2 — CID 114202644

IUPAC2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
SMILESC#CC(Nc1c([N+](=O)[O-])nc(C)n1C)C(C)C
InChIInChI=1S/C11H16N4O2/c1-6-9(7(2)3)13-10-11(15(16)17)12-8(4)14(10)5/h1,7,9,13H,2-5H3
InChIKeyQFKTYIIZYAEJLP-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.71
Rot. Bonds4

About 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine

2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine (PubChem CID 114202644) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
PubChem CID114202644
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
SMILESC#CC(Nc1c([N+](=O)[O-])nc(C)n1C)C(C)C
InChIInChI=1S/C11H16N4O2/c1-6-9(7(2)3)13-10-11(15(16)17)12-8(4)14(10)5/h1,7,9,13H,2-5H3
InChIKeyQFKTYIIZYAEJLP-UHFFFAOYSA-N
XLogP1.71
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 113243945
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 49428433
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554808
(2R)-2-[(3-ethyl-2-methyl-5-nitroimidazol-4-yl)amino]propanoic acid
CID 122049858

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine?
The IUPAC name of 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine (CID 114202644) is 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine.
What is the SMILES notation for 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine?
The canonical SMILES for 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine is C#CC(Nc1c([N+](=O)[O-])nc(C)n1C)C(C)C.
What is the InChIKey of 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine?
The InChIKey is QFKTYIIZYAEJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-6-9(7(2)3)13-10-11(15(16)17)12-8(4)14(10)5/h1,7,9,13H,2-5H3.
What are the key properties of 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine?
2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine has a molecular weight of 236.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine is sourced from PubChem (CID 114202644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).