(cyanoamino) 3-cyanoimino-2-methylbutanoate

C7H8N4O2 — CID 57150891

IUPAC(cyanoamino) 3-cyanoimino-2-methylbutanoate
SMILESC/C(=N\C#N)C(C)C(=O)ONC#N
InChIInChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h5,11H,1-2H3/b10-6+
InChIKeyJSJPQBZGHKXSDX-UXBLZVDNSA-N
MW180.17 g/mol
LogP0.09
Rot. Bonds3

About (cyanoamino) 3-cyanoimino-2-methylbutanoate

(cyanoamino) 3-cyanoimino-2-methylbutanoate (PubChem CID 57150891) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is (cyanoamino) 3-cyanoimino-2-methylbutanoate.

Molecular Properties

Compound Name(cyanoamino) 3-cyanoimino-2-methylbutanoate
PubChem CID57150891
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name(cyanoamino) 3-cyanoimino-2-methylbutanoate
SMILESC/C(=N\C#N)C(C)C(=O)ONC#N
InChIInChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h5,11H,1-2H3/b10-6+
InChIKeyJSJPQBZGHKXSDX-UXBLZVDNSA-N
XLogP0.09
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 (cyanoamino) 3-cyanoimino-2-methylbutanoate?
The IUPAC name of (cyanoamino) 3-cyanoimino-2-methylbutanoate (CID 57150891) is (cyanoamino) 3-cyanoimino-2-methylbutanoate.
What is the SMILES notation for (cyanoamino) 3-cyanoimino-2-methylbutanoate?
The canonical SMILES for (cyanoamino) 3-cyanoimino-2-methylbutanoate is C/C(=N\C#N)C(C)C(=O)ONC#N.
What is the InChIKey of (cyanoamino) 3-cyanoimino-2-methylbutanoate?
The InChIKey is JSJPQBZGHKXSDX-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-5(6(2)10-3-8)7(12)13-11-4-9/h5,11H,1-2H3/b10-6+.
What are the key properties of (cyanoamino) 3-cyanoimino-2-methylbutanoate?
(cyanoamino) 3-cyanoimino-2-methylbutanoate has a molecular weight of 180.17 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (cyanoamino) 3-cyanoimino-2-methylbutanoate is sourced from PubChem (CID 57150891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).