cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol

C14H17NO5 — CID 177352286

IUPACcyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESO=[N+]([O-])c1cc2c(cc1C(O)C1CCCCC1)OCO2
InChIInChI=1S/C14H17NO5/c16-14(9-4-2-1-3-5-9)10-6-12-13(20-8-19-12)7-11(10)15(17)18/h6-7,9,14,16H,1-5,8H2
InChIKeyYKLLWXYRXJOTHE-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.94
Rot. Bonds3

About cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol

cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol (PubChem CID 177352286) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Namecyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
PubChem CID177352286
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namecyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
SMILESO=[N+]([O-])c1cc2c(cc1C(O)C1CCCCC1)OCO2
InChIInChI=1S/C14H17NO5/c16-14(9-4-2-1-3-5-9)10-6-12-13(20-8-19-12)7-11(10)15(17)18/h6-7,9,14,16H,1-5,8H2
InChIKeyYKLLWXYRXJOTHE-UHFFFAOYSA-N
XLogP2.94
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5354847
6-Nitroveratryl alcohol
CID 66097
1-(4,5-Dimethoxy-2-nitrophenyl)ethanol
CID 2754046
3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 228267
6-Nitro-1,3-benzodioxole-5-methanol
CID 519111
(2E)-3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid
CID 5702850
2-[(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
CID 707914
(1S)-2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 145966615
4-[(1S)-2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]benzonitrile
CID 145977752
5-Methyl-6-nitro-1,3-benzodioxole
CID 4550461
{4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)oxy]-5-methoxy-2-nitrophenyl}methanol
CID 138396378
4-[4-(1-Hydroxyethyl)-2-methoxy-5-nitrophenoxy]butyric acid
CID 3437287

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol (CID 177352286) is cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol is O=[N+]([O-])c1cc2c(cc1C(O)C1CCCCC1)OCO2.
What is the InChIKey of cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is YKLLWXYRXJOTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-14(9-4-2-1-3-5-9)10-6-12-13(20-8-19-12)7-11(10)15(17)18/h6-7,9,14,16H,1-5,8H2.
What are the key properties of cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol?
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 279.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 177352286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).