1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol

C9H15NO4 — CID 102205245

IUPAC1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol
SMILESCC12CCCC(C[N+](=O)[O-])(C1)OC2O
InChIInChI=1S/C9H15NO4/c1-8-3-2-4-9(5-8,6-10(12)13)14-7(8)11/h7,11H,2-6H2,1H3
InChIKeyZKQWLSMVDKQARK-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.93
Rot. Bonds2

About 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol

1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol (PubChem CID 102205245) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol.

Molecular Properties

Compound Name1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol
PubChem CID102205245
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol
SMILESCC12CCCC(C[N+](=O)[O-])(C1)OC2O
InChIInChI=1S/C9H15NO4/c1-8-3-2-4-9(5-8,6-10(12)13)14-7(8)11/h7,11H,2-6H2,1H3
InChIKeyZKQWLSMVDKQARK-UHFFFAOYSA-N
XLogP0.93
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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1,5-dimethylbicyclo[3.2.1]octan-8-ol;formic acid
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CID 23506315
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trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
CID 146629692
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol?
The IUPAC name of 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol (CID 102205245) is 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol.
What is the SMILES notation for 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol?
The canonical SMILES for 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol is CC12CCCC(C[N+](=O)[O-])(C1)OC2O.
What is the InChIKey of 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol?
The InChIKey is ZKQWLSMVDKQARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-8-3-2-4-9(5-8,6-10(12)13)14-7(8)11/h7,11H,2-6H2,1H3.
What are the key properties of 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol?
1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol has a molecular weight of 201.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(nitromethyl)-6-oxabicyclo[3.2.1]octan-7-ol is sourced from PubChem (CID 102205245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).