4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid

C13H16N2O6 — CID 58231059

IUPAC4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])cnc1OC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16N2O6/c1-20-11-6-9(15(18)19)7-14-12(11)21-10-4-2-8(3-5-10)13(16)17/h6-8,10H,2-5H2,1H3,(H,16,17)
InChIKeyGRHSKKMSMIKBRB-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.02
Rot. Bonds5

About 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid

4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 58231059) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID58231059
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])cnc1OC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H16N2O6/c1-20-11-6-9(15(18)19)7-14-12(11)21-10-4-2-8(3-5-10)13(16)17/h6-8,10H,2-5H2,1H3,(H,16,17)
InChIKeyGRHSKKMSMIKBRB-UHFFFAOYSA-N
XLogP2.02
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[(3-fluoro-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 58230921
2-cyclohexyloxy-3-fluoro-5-nitropyridine
CID 176696407
2-[4-(hydroxymethyl)cyclohexyl]oxy-5-nitropyridine-3-carboxamide
CID 106825881
3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 58153349
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
3-bromo-2-(4-fluoro-4-methylcyclohexyl)oxy-5-nitropyridine
CID 147982064
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid
CID 118685219
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
3-methoxy-N-methyl-5-nitropyridin-2-amine
CID 90022055
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid (CID 58231059) is 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid is COc1cc([N+](=O)[O-])cnc1OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is GRHSKKMSMIKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-11-6-9(15(18)19)7-14-12(11)21-10-4-2-8(3-5-10)13(16)17/h6-8,10H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid?
4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-5-nitro-2-pyridinyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58231059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).