2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide

C14H11N7O4 — CID 125115599

IUPAC2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide
SMILES[H]/N=C1\O[C@@H](c2ccco2)C(=NNC(=O)CC#N)\C1=N/NC(=O)CC#N
InChIInChI=1S/C14H11N7O4/c15-5-3-9(22)18-20-11-12(21-19-10(23)4-6-16)14(17)25-13(11)8-2-1-7-24-8/h1-2,7,13,17H,3-4H2,(H,18,22)(H,19,23)/b17-14-,20-11?,21-12+/t13-/m0/s1
InChIKeyQNJJUEZFARHKDA-UHHDFWCSSA-N
MW341.29 g/mol
LogP0.10
Rot. Bonds5

About 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide

2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide (PubChem CID 125115599) has the molecular formula C14H11N7O4 and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide
PubChem CID125115599
Molecular FormulaC14H11N7O4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide
SMILES[H]/N=C1\O[C@@H](c2ccco2)C(=NNC(=O)CC#N)\C1=N/NC(=O)CC#N
InChIInChI=1S/C14H11N7O4/c15-5-3-9(22)18-20-11-12(21-19-10(23)4-6-16)14(17)25-13(11)8-2-1-7-24-8/h1-2,7,13,17H,3-4H2,(H,18,22)(H,19,23)/b17-14-,20-11?,21-12+/t13-/m0/s1
InChIKeyQNJJUEZFARHKDA-UHHDFWCSSA-N
XLogP0.10
TPSA176.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide (CID 125115599) is 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide is [H]/N=C1\O[C@@H](c2ccco2)C(=NNC(=O)CC#N)\C1=N/NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide?
The InChIKey is QNJJUEZFARHKDA-UHHDFWCSSA-N. The full InChI is InChI=1S/C14H11N7O4/c15-5-3-9(22)18-20-11-12(21-19-10(23)4-6-16)14(17)25-13(11)8-2-1-7-24-8/h1-2,7,13,17H,3-4H2,(H,18,22)(H,19,23)/b17-14-,20-11?,21-12+/t13-/m0/s1.
What are the key properties of 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide?
2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide has a molecular weight of 341.29 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[(2R,4E)-4-[(2-cyanoacetyl)hydrazinylidene]-2-(furan-2-yl)-5-iminooxolan-3-ylidene]amino]acetamide is sourced from PubChem (CID 125115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).