3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one

C13H16N2O5 — CID 107942327

IUPAC3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1ccc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-6-19-12-9(16)7-11(12)20-10-5-4-8(2)14-13(10)15(17)18/h4-5,11-12H,3,6-7H2,1-2H3
InChIKeyBVJPBPRCKVBHDQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.81
Rot. Bonds6

About 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one

3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one (PubChem CID 107942327) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one.

Molecular Properties

Compound Name3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
PubChem CID107942327
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1ccc(C)nc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-6-19-12-9(16)7-11(12)20-10-5-4-8(2)14-13(10)15(17)18/h4-5,11-12H,3,6-7H2,1-2H3
InChIKeyBVJPBPRCKVBHDQ-UHFFFAOYSA-N
XLogP1.81
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.81
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-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
CID 107942268
N-methyl-3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-amine
CID 107943626
3-(2-methylquinolin-8-yl)oxy-2-propoxycyclobutan-1-one
CID 107942290
2-methoxy-3-[(6-methyl-2-nitro-3-pyridinyl)oxy]cyclobutan-1-ol
CID 113439670
3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942425
3-(4-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942231
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one
CID 66368488
2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
CID 104675169
N-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethyl]propan-1-amine
CID 62098823
2-propoxy-3-(2,4,6-trimethylphenoxy)cyclobutan-1-one
CID 107942317
2-methoxy-3-(2-nitrophenoxy)cyclobutan-1-one
CID 104673346

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
The IUPAC name of 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one (CID 107942327) is 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one.
What is the SMILES notation for 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
The canonical SMILES for 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one is CCCOC1C(=O)CC1Oc1ccc(C)nc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
The InChIKey is BVJPBPRCKVBHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-6-19-12-9(16)7-11(12)20-10-5-4-8(2)14-13(10)15(17)18/h4-5,11-12H,3,6-7H2,1-2H3.
What are the key properties of 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one?
3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one has a molecular weight of 280.28 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one is sourced from PubChem (CID 107942327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).