1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine

C7H14N4O4 — CID 15278156

IUPAC1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine
SMILESCON/C(=N\CC1CCOC1)N[N+](=O)[O-]
InChIInChI=1S/C7H14N4O4/c1-14-10-7(9-11(12)13)8-4-6-2-3-15-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKeyJHHGMQNNCJTMRI-UHFFFAOYSA-N
MW218.21 g/mol
LogP-0.69
Rot. Bonds4

About 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine

1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine (PubChem CID 15278156) has the molecular formula C7H14N4O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine
PubChem CID15278156
Molecular FormulaC7H14N4O4
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine
SMILESCON/C(=N\CC1CCOC1)N[N+](=O)[O-]
InChIInChI=1S/C7H14N4O4/c1-14-10-7(9-11(12)13)8-4-6-2-3-15-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKeyJHHGMQNNCJTMRI-UHFFFAOYSA-N
XLogP-0.69
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine (CID 15278156) is 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine is CON/C(=N\CC1CCOC1)N[N+](=O)[O-].
What is the InChIKey of 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine?
The InChIKey is JHHGMQNNCJTMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O4/c1-14-10-7(9-11(12)13)8-4-6-2-3-15-5-6/h6H,2-5H2,1H3,(H2,8,9,10).
What are the key properties of 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine?
1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine has a molecular weight of 218.21 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitro-2-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 15278156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).