4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one

C17H18N2O5 — CID 146107456

IUPAC4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc(Oc2ccc(OC3CCCCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c20-17-16(19(21)22)15(10-11-18-17)24-14-8-6-13(7-9-14)23-12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,20)
InChIKeySPJXUQSMTODYST-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.79
Rot. Bonds5

About 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one

4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one (PubChem CID 146107456) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one
PubChem CID146107456
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]ccc(Oc2ccc(OC3CCCCC3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O5/c20-17-16(19(21)22)15(10-11-18-17)24-14-8-6-13(7-9-14)23-12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,20)
InChIKeySPJXUQSMTODYST-UHFFFAOYSA-N
XLogP3.79
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one?
The IUPAC name of 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one (CID 146107456) is 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one is O=c1[nH]ccc(Oc2ccc(OC3CCCCC3)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one?
The InChIKey is SPJXUQSMTODYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-17-16(19(21)22)15(10-11-18-17)24-14-8-6-13(7-9-14)23-12-4-2-1-3-5-12/h6-12H,1-5H2,(H,18,20).
What are the key properties of 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one?
4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one has a molecular weight of 330.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexyloxyphenoxy)-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 146107456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).