1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine

C8H16N4O3 — CID 139699426

IUPAC1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine
SMILESCNC(=N[N+](=O)[O-])NC(C)C1CCCO1
InChIInChI=1S/C8H16N4O3/c1-6(7-4-3-5-15-7)10-8(9-2)11-12(13)14/h6-7H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyVKADLEIBNJIWPM-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.09
Rot. Bonds3

About 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine

1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine (PubChem CID 139699426) has the molecular formula C8H16N4O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine
PubChem CID139699426
Molecular FormulaC8H16N4O3
Molecular Weight216.24 g/mol
Exact Mass216.12
IUPAC Name1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine
SMILESCNC(=N[N+](=O)[O-])NC(C)C1CCCO1
InChIInChI=1S/C8H16N4O3/c1-6(7-4-3-5-15-7)10-8(9-2)11-12(13)14/h6-7H,3-5H2,1-2H3,(H2,9,10,11)
InChIKeyVKADLEIBNJIWPM-UHFFFAOYSA-N
XLogP-0.09
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine (CID 139699426) is 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine is CNC(=N[N+](=O)[O-])NC(C)C1CCCO1.
What is the InChIKey of 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is VKADLEIBNJIWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O3/c1-6(7-4-3-5-15-7)10-8(9-2)11-12(13)14/h6-7H,3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine?
1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 216.24 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-3-[1-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 139699426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).