[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol

C15H19NO5 — CID 129084809

IUPAC[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
SMILESO=[N+]([O-])c1ccccc1C1OC2(CCCCC2)OC1CO
InChIInChI=1S/C15H19NO5/c17-10-13-14(11-6-2-3-7-12(11)16(18)19)21-15(20-13)8-4-1-5-9-15/h2-3,6-7,13-14,17H,1,4-5,8-10H2
InChIKeyZWFKNTNMTSUXOI-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.70
Rot. Bonds3

About [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol

[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol (PubChem CID 129084809) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol.

Molecular Properties

Compound Name[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
PubChem CID129084809
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
SMILESO=[N+]([O-])c1ccccc1C1OC2(CCCCC2)OC1CO
InChIInChI=1S/C15H19NO5/c17-10-13-14(11-6-2-3-7-12(11)16(18)19)21-15(20-13)8-4-1-5-9-15/h2-3,6-7,13-14,17H,1,4-5,8-10H2
InChIKeyZWFKNTNMTSUXOI-UHFFFAOYSA-N
XLogP2.70
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.70
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

2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
CID 118151902
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 118379215
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 175793938
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
(2S,4S,5R)-5-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]oxolane-2,4-diol
CID 57193130
3-[(2-nitroanilino)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 2907617
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-nitrophenyl)acetamide
CID 62521825
2-(2-nitrophenyl)cyclohexan-1-ol
CID 82242231
[(2R,3R)-3-(diphenylphosphanylmethyl)-1,4-dioxaspiro[4.6]undecan-2-yl]methyl-diphenylphosphane
CID 170897994

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol?
The IUPAC name of [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol (CID 129084809) is [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol.
What is the SMILES notation for [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol?
The canonical SMILES for [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol is O=[N+]([O-])c1ccccc1C1OC2(CCCCC2)OC1CO.
What is the InChIKey of [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol?
The InChIKey is ZWFKNTNMTSUXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-10-13-14(11-6-2-3-7-12(11)16(18)19)21-15(20-13)8-4-1-5-9-15/h2-3,6-7,13-14,17H,1,4-5,8-10H2.
What are the key properties of [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol?
[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol has a molecular weight of 293.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol is sourced from PubChem (CID 129084809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).