3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one

C12H14N2O5 — CID 107942268

IUPAC3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-2-6-18-11-8(15)7-10(11)19-9-4-3-5-13-12(9)14(16)17/h3-5,10-11H,2,6-7H2,1H3
InChIKeyORVMPHRJPCBPLE-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.51
Rot. Bonds6

About 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one

3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one (PubChem CID 107942268) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one.

Molecular Properties

Compound Name3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
PubChem CID107942268
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-2-6-18-11-8(15)7-10(11)19-9-4-3-5-13-12(9)14(16)17/h3-5,10-11H,2,6-7H2,1H3
InChIKeyORVMPHRJPCBPLE-UHFFFAOYSA-N
XLogP1.51
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
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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Related Compounds

3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
CID 107942327
N-methyl-3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
CID 107943455
3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942425
3-[(2-nitro-3-pyridinyl)oxy]cyclobutan-1-one
CID 66368057
2-ethoxy-3-[(2-nitro-3-pyridinyl)oxy]-N-propylcyclobutan-1-amine
CID 104676250
3-(2-methylquinolin-8-yl)oxy-2-propoxycyclobutan-1-one
CID 107942290
2-methoxy-3-(2-nitrophenoxy)cyclobutan-1-one
CID 104673346
3-decoxy-2-nitropyridine
CID 152620226
3-methoxy-2-nitropyridine
CID 556063
3-(4-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942231
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
3-(cyclopropylmethoxy)-2-nitropyridine
CID 90078181

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
The IUPAC name of 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one (CID 107942268) is 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one.
What is the SMILES notation for 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
The canonical SMILES for 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one is CCCOC1C(=O)CC1Oc1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
The InChIKey is ORVMPHRJPCBPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-6-18-11-8(15)7-10(11)19-9-4-3-5-13-12(9)14(16)17/h3-5,10-11H,2,6-7H2,1H3.
What are the key properties of 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one has a molecular weight of 266.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one is sourced from PubChem (CID 107942268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).