1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one

C14H20N2O4 — CID 97224840

IUPAC1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one
SMILESC[C@@H]1CCCC[C@H]1OCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-11-4-2-3-5-14(11)20-9-8-15-7-6-13(17)12(10-15)16(18)19/h6-7,10-11,14H,2-5,8-9H2,1H3/t11-,14-/m1/s1
InChIKeyJPVRERQVXXGVMG-BXUZGUMPSA-N
MW280.32 g/mol
LogP2.35
Rot. Bonds5

About 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one

1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one (PubChem CID 97224840) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one.

Molecular Properties

Compound Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one
PubChem CID97224840
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one
SMILESC[C@@H]1CCCC[C@H]1OCCn1ccc(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-11-4-2-3-5-14(11)20-9-8-15-7-6-13(17)12(10-15)16(18)19/h6-7,10-11,14H,2-5,8-9H2,1H3/t11-,14-/m1/s1
InChIKeyJPVRERQVXXGVMG-BXUZGUMPSA-N
XLogP2.35
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.35
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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Related Compounds

1-[2-(diethylamino)ethyl]-3-nitropyridin-4-one
CID 75500625
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
CID 82994503
N,N-dimethyl-1-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-6-oxopyridine-3-sulfonamide
CID 94140377
1-[2-(2-methylcyclohexyl)oxyethyl]pyrazol-3-amine
CID 63315810
N-methyl-4-[(2-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62193038
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 94171413
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
CID 47034684
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
CID 82992289
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
CID 94121756
N-(4-hydroxy-3-nitrophenyl)-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99718479
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one?
The IUPAC name of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one (CID 97224840) is 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one.
What is the SMILES notation for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one?
The canonical SMILES for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one is C[C@@H]1CCCC[C@H]1OCCn1ccc(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one?
The InChIKey is JPVRERQVXXGVMG-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11-4-2-3-5-14(11)20-9-8-15-7-6-13(17)12(10-15)16(18)19/h6-7,10-11,14H,2-5,8-9H2,1H3/t11-,14-/m1/s1.
What are the key properties of 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one?
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one has a molecular weight of 280.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-nitropyridin-4-one is sourced from PubChem (CID 97224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).