N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide

C9H13N3O2 — CID 136638670

IUPACN-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
SMILESCCCCNC(=O)C=C1N=CNC1=O
InChIInChI=1S/C9H13N3O2/c1-2-3-4-10-8(13)5-7-9(14)12-6-11-7/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12,14)
InChIKeyPQZJSLPCEROERY-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.06
Rot. Bonds4

About N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide

N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide (PubChem CID 136638670) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide.

Molecular Properties

Compound NameN-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
PubChem CID136638670
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC NameN-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide
SMILESCCCCNC(=O)C=C1N=CNC1=O
InChIInChI=1S/C9H13N3O2/c1-2-3-4-10-8(13)5-7-9(14)12-6-11-7/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12,14)
InChIKeyPQZJSLPCEROERY-UHFFFAOYSA-N
XLogP-0.06
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
The IUPAC name of N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide (CID 136638670) is N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide.
What is the SMILES notation for N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
The canonical SMILES for N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide is CCCCNC(=O)C=C1N=CNC1=O.
What is the InChIKey of N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
The InChIKey is PQZJSLPCEROERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-3-4-10-8(13)5-7-9(14)12-6-11-7/h5-6H,2-4H2,1H3,(H,10,13)(H,11,12,14).
What are the key properties of N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide?
N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide has a molecular weight of 195.22 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(5-oxo-1H-imidazol-4-ylidene)acetamide is sourced from PubChem (CID 136638670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).