1-(3-but-1-ynyl-4-nitrophenyl)imidazole

C13H11N3O2 — CID 145051066

IUPAC1-(3-but-1-ynyl-4-nitrophenyl)imidazole
SMILESCCC#Cc1cc(-n2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O2/c1-2-3-4-11-9-12(15-8-7-14-10-15)5-6-13(11)16(17)18/h5-10H,2H2,1H3
InChIKeyATEYBZJACTWLRP-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.54
Rot. Bonds2

About 1-(3-but-1-ynyl-4-nitrophenyl)imidazole

1-(3-but-1-ynyl-4-nitrophenyl)imidazole (PubChem CID 145051066) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1-(3-but-1-ynyl-4-nitrophenyl)imidazole.

Molecular Properties

Compound Name1-(3-but-1-ynyl-4-nitrophenyl)imidazole
PubChem CID145051066
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name1-(3-but-1-ynyl-4-nitrophenyl)imidazole
SMILESCCC#Cc1cc(-n2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O2/c1-2-3-4-11-9-12(15-8-7-14-10-15)5-6-13(11)16(17)18/h5-10H,2H2,1H3
InChIKeyATEYBZJACTWLRP-UHFFFAOYSA-N
XLogP2.54
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-but-1-ynyl-4-nitrophenyl)imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-iodo-4-nitrophenyl)imidazole
CID 47278183
1-(4-fluoro-3-nitrophenyl)imidazole
CID 139799498
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
ethyl 2-(5-imidazol-1-yl-2-nitroanilino)acetate
CID 70196275
1-[4-(3-imidazol-1-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 118952426
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
3-ethyl-5-imidazol-1-yl-2-nitroaniline
CID 10466471
ethyl 5-[(E)-2-(4-imidazol-1-ylphenyl)ethenyl]-4-nitrothiophene-2-carboxylate
CID 145137231
N,N-dimethyl-3-(5-methyl-2-nitrophenyl)prop-2-yn-1-amine
CID 58478624
(1R)-1-(5-imidazol-1-yl-4-nitrothiophen-2-yl)ethanol
CID 103942108

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-1-ynyl-4-nitrophenyl)imidazole?
The IUPAC name of 1-(3-but-1-ynyl-4-nitrophenyl)imidazole (CID 145051066) is 1-(3-but-1-ynyl-4-nitrophenyl)imidazole.
What is the SMILES notation for 1-(3-but-1-ynyl-4-nitrophenyl)imidazole?
The canonical SMILES for 1-(3-but-1-ynyl-4-nitrophenyl)imidazole is CCC#Cc1cc(-n2ccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-but-1-ynyl-4-nitrophenyl)imidazole?
The InChIKey is ATEYBZJACTWLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-3-4-11-9-12(15-8-7-14-10-15)5-6-13(11)16(17)18/h5-10H,2H2,1H3.
What are the key properties of 1-(3-but-1-ynyl-4-nitrophenyl)imidazole?
1-(3-but-1-ynyl-4-nitrophenyl)imidazole has a molecular weight of 241.25 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-1-ynyl-4-nitrophenyl)imidazole is sourced from PubChem (CID 145051066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).