2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide

C13H14N4O3 — CID 88889304

IUPAC2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide
SMILESC#CCCCCC#Cc1cn(CC(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-2-3-4-5-6-7-8-11-9-16(10-12(14)18)13(15-11)17(19)20/h1,9H,3-6,10H2,(H2,14,18)
InChIKeyGNFNGRABFZMZBP-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.82
Rot. Bonds6

About 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide

2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide (PubChem CID 88889304) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide.

Molecular Properties

Compound Name2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide
PubChem CID88889304
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide
SMILESC#CCCCCC#Cc1cn(CC(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-2-3-4-5-6-7-8-11-9-16(10-12(14)18)13(15-11)17(19)20/h1,9H,3-6,10H2,(H2,14,18)
InChIKeyGNFNGRABFZMZBP-UHFFFAOYSA-N
XLogP0.82
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide?
The IUPAC name of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide (CID 88889304) is 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide.
What is the SMILES notation for 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide?
The canonical SMILES for 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide is C#CCCCCC#Cc1cn(CC(N)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide?
The InChIKey is GNFNGRABFZMZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-3-4-5-6-7-8-11-9-16(10-12(14)18)13(15-11)17(19)20/h1,9H,3-6,10H2,(H2,14,18).
What are the key properties of 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide?
2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-octa-1,7-diynylimidazol-1-yl)acetamide is sourced from PubChem (CID 88889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).