2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine

C12H16N2O4 — CID 58421668

IUPAC2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine
SMILESCO[C@H]1CCC[C@@H](Oc2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N2O4/c1-17-9-4-2-5-10(8-9)18-12-11(14(15)16)6-3-7-13-12/h3,6-7,9-10H,2,4-5,8H2,1H3/t9-,10+/m0/s1
InChIKeyKNZOPDKYMFZDNS-VHSXEESVSA-N
MW252.27 g/mol
LogP2.33
Rot. Bonds4

About 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine

2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine (PubChem CID 58421668) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine.

Molecular Properties

Compound Name2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine
PubChem CID58421668
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine
SMILESCO[C@H]1CCC[C@@H](Oc2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N2O4/c1-17-9-4-2-5-10(8-9)18-12-11(14(15)16)6-3-7-13-12/h3,6-7,9-10H,2,4-5,8H2,1H3/t9-,10+/m0/s1
InChIKeyKNZOPDKYMFZDNS-VHSXEESVSA-N
XLogP2.33
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.33
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

2-cyclopentyloxy-3-nitropyridine
CID 124707283
3-nitro-2-(oxan-3-yloxy)pyridine
CID 67395287
6-(3-methoxycyclohexyl)oxy-N-methyl-5-nitropyridin-2-amine
CID 80876882
2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-nitropyridine
CID 129256660
N-(3-methoxycyclohexyl)-5-nitroquinolin-8-amine
CID 133399168
3-nitro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 53255983
2-methoxy-N-(3-methoxycyclohexyl)pyridin-3-amine
CID 106871796
(2S,3R,4S,5R)-2-[(3-nitro-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 10858605
5-chloro-2-(3-methoxycyclobutyl)oxy-3-nitropyridine;ethane;methane
CID 142523619
2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
CID 107352397
2-(4-methoxycyclohexyl)oxypyridin-3-amine
CID 131402195
1-[5-(3-methoxycyclohexyl)oxy-4-nitrothiophen-2-yl]ethanone
CID 115964299

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine?
The IUPAC name of 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine (CID 58421668) is 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine.
What is the SMILES notation for 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine?
The canonical SMILES for 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine is CO[C@H]1CCC[C@@H](Oc2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine?
The InChIKey is KNZOPDKYMFZDNS-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-9-4-2-5-10(8-9)18-12-11(14(15)16)6-3-7-13-12/h3,6-7,9-10H,2,4-5,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine?
2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine has a molecular weight of 252.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-methoxycyclohexyl]oxy-3-nitropyridine is sourced from PubChem (CID 58421668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).