N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine

C13H19N3O4 — CID 107943455

IUPACN-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(NC)CC1Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-7-19-12-9(14-2)8-11(12)20-10-5-4-6-15-13(10)16(17)18/h4-6,9,11-12,14H,3,7-8H2,1-2H3
InChIKeyKBJOTKCFFFEYSK-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.52
Rot. Bonds7

About N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine

N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine (PubChem CID 107943455) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
PubChem CID107943455
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
SMILESCCCOC1C(NC)CC1Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-7-19-12-9(14-2)8-11(12)20-10-5-4-6-15-13(10)16(17)18/h4-6,9,11-12,14H,3,7-8H2,1-2H3
InChIKeyKBJOTKCFFFEYSK-UHFFFAOYSA-N
XLogP1.52
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine?
The IUPAC name of N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine (CID 107943455) is N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine.
What is the SMILES notation for N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine?
The canonical SMILES for N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine is CCCOC1C(NC)CC1Oc1cccnc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine?
The InChIKey is KBJOTKCFFFEYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-7-19-12-9(14-2)8-11(12)20-10-5-4-6-15-13(10)16(17)18/h4-6,9,11-12,14H,3,7-8H2,1-2H3.
What are the key properties of N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine?
N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine has a molecular weight of 281.31 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine is sourced from PubChem (CID 107943455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).