methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate

C14H16N2O6 — CID 134431981

IUPACmethyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2cc(OC)ncc2[N+](=O)[O-])CCC(=O)CC1
InChIInChI=1S/C14H16N2O6/c1-21-12-7-10(11(8-15-12)16(19)20)14(13(18)22-2)5-3-9(17)4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyUADRFBXDHIYLPF-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.55
Rot. Bonds4

About methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate

methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate (PubChem CID 134431981) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate
PubChem CID134431981
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namemethyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(c2cc(OC)ncc2[N+](=O)[O-])CCC(=O)CC1
InChIInChI=1S/C14H16N2O6/c1-21-12-7-10(11(8-15-12)16(19)20)14(13(18)22-2)5-3-9(17)4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyUADRFBXDHIYLPF-UHFFFAOYSA-N
XLogP1.55
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-methoxy-5-nitropyridine-4-carboxylic acid
CID 105451249
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 46738657
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate
CID 67095182
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(2-methoxy-4-pyridinyl)cyclobutane-1-carboxylate
CID 165373936
2-(3-methoxypropoxy)-5-nitropyridine-4-carboxylic acid
CID 114089673
methyl (2S)-2-ethyl-1-(2-methyl-5-nitropyrimidin-4-yl)-5-oxopyrrolidine-2-carboxylate
CID 58405396
1-methyl-4-[(4-methyl-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
CID 67087733
potassium (E)-3-ethoxy-1-(2-methoxy-5-nitro-4-pyridinyl)-3-oxoprop-1-en-2-olate
CID 45048612
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
3-(3,5-dimethoxyphenyl)-2-methyl-5-nitropyridine-4-carboxylic acid
CID 139451187

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate (CID 134431981) is methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate is COC(=O)C1(c2cc(OC)ncc2[N+](=O)[O-])CCC(=O)CC1.
What is the InChIKey of methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate?
The InChIKey is UADRFBXDHIYLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-21-12-7-10(11(8-15-12)16(19)20)14(13(18)22-2)5-3-9(17)4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate?
methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxy-5-nitro-4-pyridinyl)-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134431981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).