1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine

C6H10N4O2 — CID 135900700

IUPAC1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine
SMILESC#CC(C)(C)N/C(N)=N\[N+](=O)[O-]
InChIInChI=1S/C6H10N4O2/c1-4-6(2,3)8-5(7)9-10(11)12/h1H,2-3H3,(H3,7,8,9)
InChIKeyZFANEAGULOHEPH-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.51
Rot. Bonds2

About 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine

1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine (PubChem CID 135900700) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine.

Molecular Properties

Compound Name1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine
PubChem CID135900700
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine
SMILESC#CC(C)(C)N/C(N)=N\[N+](=O)[O-]
InChIInChI=1S/C6H10N4O2/c1-4-6(2,3)8-5(7)9-10(11)12/h1H,2-3H3,(H3,7,8,9)
InChIKeyZFANEAGULOHEPH-UHFFFAOYSA-N
XLogP-0.51
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine?
The IUPAC name of 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine (CID 135900700) is 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine.
What is the SMILES notation for 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine?
The canonical SMILES for 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine is C#CC(C)(C)N/C(N)=N\[N+](=O)[O-].
What is the InChIKey of 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine?
The InChIKey is ZFANEAGULOHEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-4-6(2,3)8-5(7)9-10(11)12/h1H,2-3H3,(H3,7,8,9).
What are the key properties of 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine?
1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine has a molecular weight of 170.17 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine is sourced from PubChem (CID 135900700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).