3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol

C13H16N2O6 — CID 86240008

IUPAC3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
SMILESCOc1ccc(C2C([N+](=O)[O-])CCC(O)C2[N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-21-9-4-2-8(3-5-9)12-10(14(17)18)6-7-11(16)13(12)15(19)20/h2-5,10-13,16H,6-7H2,1H3
InChIKeyMERMCLFLWHAQQG-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.22
Rot. Bonds4

About 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol

3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol (PubChem CID 86240008) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
PubChem CID86240008
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
SMILESCOc1ccc(C2C([N+](=O)[O-])CCC(O)C2[N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-21-9-4-2-8(3-5-9)12-10(14(17)18)6-7-11(16)13(12)15(19)20/h2-5,10-13,16H,6-7H2,1H3
InChIKeyMERMCLFLWHAQQG-UHFFFAOYSA-N
XLogP1.22
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.22
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

(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 101456272
(1R,2S,3R,4R,5S)-3-(4-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 101456273
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627
(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
CID 101493454
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
(2R,3S)-2-(4-methoxyphenyl)-3-nitro-3,4-dihydro-2H-chromene
CID 129439266
(4-methoxyphenyl)-(2-nitrocyclohexyl)methanol
CID 586341
(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 24755799
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
The IUPAC name of 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol (CID 86240008) is 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol.
What is the SMILES notation for 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
The canonical SMILES for 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol is COc1ccc(C2C([N+](=O)[O-])CCC(O)C2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
The InChIKey is MERMCLFLWHAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-21-9-4-2-8(3-5-9)12-10(14(17)18)6-7-11(16)13(12)15(19)20/h2-5,10-13,16H,6-7H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol has a molecular weight of 296.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol is sourced from PubChem (CID 86240008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).