1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one

C14H16N2O4 — CID 66368488

IUPAC1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one
SMILESCc1ccc(OC2CC(=O)C23CCCC3)c([N+](=O)[O-])n1
InChIInChI=1S/C14H16N2O4/c1-9-4-5-10(13(15-9)16(18)19)20-12-8-11(17)14(12)6-2-3-7-14/h4-5,12H,2-3,6-8H2,1H3
InChIKeyYWJHGFKYZJURLW-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.58
Rot. Bonds3

About 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one

1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one (PubChem CID 66368488) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one
PubChem CID66368488
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one
SMILESCc1ccc(OC2CC(=O)C23CCCC3)c([N+](=O)[O-])n1
InChIInChI=1S/C14H16N2O4/c1-9-4-5-10(13(15-9)16(18)19)20-12-8-11(17)14(12)6-2-3-7-14/h4-5,12H,2-3,6-8H2,1H3
InChIKeyYWJHGFKYZJURLW-UHFFFAOYSA-N
XLogP2.58
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one?
The IUPAC name of 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one (CID 66368488) is 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one.
What is the SMILES notation for 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one?
The canonical SMILES for 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one is Cc1ccc(OC2CC(=O)C23CCCC3)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one?
The InChIKey is YWJHGFKYZJURLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-4-5-10(13(15-9)16(18)19)20-12-8-11(17)14(12)6-2-3-7-14/h4-5,12H,2-3,6-8H2,1H3.
What are the key properties of 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one?
1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one has a molecular weight of 276.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one is sourced from PubChem (CID 66368488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).