N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine

C8H10N4O2 — CID 114382927

IUPACN-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
SMILESC#CC(C)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H10N4O2/c1-4-6(2)10-8-7(12(13)14)9-5-11(8)3/h1,5-6,10H,2-3H3
InChIKeyGWYRTKQLWVPRJR-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.76
Rot. Bonds3

About N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine

N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine (PubChem CID 114382927) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
PubChem CID114382927
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC NameN-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
SMILESC#CC(C)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H10N4O2/c1-4-6(2)10-8-7(12(13)14)9-5-11(8)3/h1,5-6,10H,2-3H3
InChIKeyGWYRTKQLWVPRJR-UHFFFAOYSA-N
XLogP0.76
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.76
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

N-hex-1-yn-3-yl-3-methyl-5-nitroimidazol-4-amine
CID 106231526
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
N-[1-(4-aminophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 116650571
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
3-methyl-5-nitro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-4-amine
CID 34059052
3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 63091921
N-(1-methoxy-3-methylbutan-2-yl)-3-methyl-5-nitroimidazol-4-amine
CID 65048443
N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine?
The IUPAC name of N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine (CID 114382927) is N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine is C#CC(C)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine?
The InChIKey is GWYRTKQLWVPRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-4-6(2)10-8-7(12(13)14)9-5-11(8)3/h1,5-6,10H,2-3H3.
What are the key properties of N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine?
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine has a molecular weight of 194.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 114382927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).