2-[ethoxy(phenyl)methyl]-1-nitroguanidine

C10H14N4O3 — CID 54202682

IUPAC2-[ethoxy(phenyl)methyl]-1-nitroguanidine
SMILESCCOC(N=C(N)N[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H14N4O3/c1-2-17-9(8-6-4-3-5-7-8)12-10(11)13-14(15)16/h3-7,9H,2H2,1H3,(H3,11,12,13)
InChIKeyPQJDABJNKOHUNW-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.82
Rot. Bonds5

About 2-[ethoxy(phenyl)methyl]-1-nitroguanidine

2-[ethoxy(phenyl)methyl]-1-nitroguanidine (PubChem CID 54202682) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[ethoxy(phenyl)methyl]-1-nitroguanidine.

Molecular Properties

Compound Name2-[ethoxy(phenyl)methyl]-1-nitroguanidine
PubChem CID54202682
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name2-[ethoxy(phenyl)methyl]-1-nitroguanidine
SMILESCCOC(N=C(N)N[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H14N4O3/c1-2-17-9(8-6-4-3-5-7-8)12-10(11)13-14(15)16/h3-7,9H,2H2,1H3,(H3,11,12,13)
InChIKeyPQJDABJNKOHUNW-UHFFFAOYSA-N
XLogP0.82
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[ethoxy(phenyl)methyl]-1-nitroguanidine?
The IUPAC name of 2-[ethoxy(phenyl)methyl]-1-nitroguanidine (CID 54202682) is 2-[ethoxy(phenyl)methyl]-1-nitroguanidine.
What is the SMILES notation for 2-[ethoxy(phenyl)methyl]-1-nitroguanidine?
The canonical SMILES for 2-[ethoxy(phenyl)methyl]-1-nitroguanidine is CCOC(N=C(N)N[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[ethoxy(phenyl)methyl]-1-nitroguanidine?
The InChIKey is PQJDABJNKOHUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-2-17-9(8-6-4-3-5-7-8)12-10(11)13-14(15)16/h3-7,9H,2H2,1H3,(H3,11,12,13).
What are the key properties of 2-[ethoxy(phenyl)methyl]-1-nitroguanidine?
2-[ethoxy(phenyl)methyl]-1-nitroguanidine has a molecular weight of 238.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(phenyl)methyl]-1-nitroguanidine is sourced from PubChem (CID 54202682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).