1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

C14H18N2O4 — CID 115576386

IUPAC1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)C2CCCCC2)c([N+](=O)[O-])n1
InChIInChI=1S/C14H18N2O4/c1-10-7-8-13(14(15-10)16(18)19)20-9-12(17)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3
InChIKeyXHFCZDMYGLPHGL-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.83
Rot. Bonds5

About 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 115576386) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID115576386
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
SMILESCc1ccc(OCC(=O)C2CCCCC2)c([N+](=O)[O-])n1
InChIInChI=1S/C14H18N2O4/c1-10-7-8-13(14(15-10)16(18)19)20-9-12(17)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3
InChIKeyXHFCZDMYGLPHGL-UHFFFAOYSA-N
XLogP2.83
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.83
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-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone (CID 115576386) is 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is Cc1ccc(OCC(=O)C2CCCCC2)c([N+](=O)[O-])n1.
What is the InChIKey of 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is XHFCZDMYGLPHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-7-8-13(14(15-10)16(18)19)20-9-12(17)11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone?
1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 278.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 115576386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).