3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine

C11H16N4O3 — CID 66196866

IUPAC3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H16N4O3/c1-2-18-9-5-8(12)11(9)14-10-4-3-7(6-13-10)15(16)17/h3-4,6,8-9,11H,2,5,12H2,1H3,(H,13,14)
InChIKeyOOHRAQIVCRIOAB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.91
Rot. Bonds5

About 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine

3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine (PubChem CID 66196866) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
PubChem CID66196866
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H16N4O3/c1-2-18-9-5-8(12)11(9)14-10-4-3-7(6-13-10)15(16)17/h3-4,6,8-9,11H,2,5,12H2,1H3,(H,13,14)
InChIKeyOOHRAQIVCRIOAB-UHFFFAOYSA-N
XLogP0.91
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine (CID 66196866) is 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine?
The InChIKey is OOHRAQIVCRIOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-18-9-5-8(12)11(9)14-10-4-3-7(6-13-10)15(16)17/h3-4,6,8-9,11H,2,5,12H2,1H3,(H,13,14).
What are the key properties of 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine?
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine has a molecular weight of 252.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine is sourced from PubChem (CID 66196866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).