N-(4-imidazol-1-ylbut-2-ynyl)acetamide

C9H11N3O — CID 15065586

IUPACN-(4-imidazol-1-ylbut-2-ynyl)acetamide
SMILESCC(=O)NCC#CCn1ccnc1
InChIInChI=1S/C9H11N3O/c1-9(13)11-4-2-3-6-12-7-5-10-8-12/h5,7-8H,4,6H2,1H3,(H,11,13)
InChIKeyYFKJCRXMUZXESH-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.02
Rot. Bonds2

About N-(4-imidazol-1-ylbut-2-ynyl)acetamide

N-(4-imidazol-1-ylbut-2-ynyl)acetamide (PubChem CID 15065586) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbut-2-ynyl)acetamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbut-2-ynyl)acetamide
PubChem CID15065586
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC NameN-(4-imidazol-1-ylbut-2-ynyl)acetamide
SMILESCC(=O)NCC#CCn1ccnc1
InChIInChI=1S/C9H11N3O/c1-9(13)11-4-2-3-6-12-7-5-10-8-12/h5,7-8H,4,6H2,1H3,(H,11,13)
InChIKeyYFKJCRXMUZXESH-UHFFFAOYSA-N
XLogP0.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbut-2-ynyl)acetamide?
The IUPAC name of N-(4-imidazol-1-ylbut-2-ynyl)acetamide (CID 15065586) is N-(4-imidazol-1-ylbut-2-ynyl)acetamide.
What is the SMILES notation for N-(4-imidazol-1-ylbut-2-ynyl)acetamide?
The canonical SMILES for N-(4-imidazol-1-ylbut-2-ynyl)acetamide is CC(=O)NCC#CCn1ccnc1.
What is the InChIKey of N-(4-imidazol-1-ylbut-2-ynyl)acetamide?
The InChIKey is YFKJCRXMUZXESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-9(13)11-4-2-3-6-12-7-5-10-8-12/h5,7-8H,4,6H2,1H3,(H,11,13).
What are the key properties of N-(4-imidazol-1-ylbut-2-ynyl)acetamide?
N-(4-imidazol-1-ylbut-2-ynyl)acetamide has a molecular weight of 177.21 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbut-2-ynyl)acetamide is sourced from PubChem (CID 15065586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).