3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid

C8H13NO6 — CID 67396924

IUPAC3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid
SMILESCOC1CC(C)(C(=O)O)CC1O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-8(7(10)11)3-5(14-2)6(4-8)15-9(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyOAJCDVDTCKJTLA-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.46
Rot. Bonds4

About 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid

3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid (PubChem CID 67396924) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid
PubChem CID67396924
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid
SMILESCOC1CC(C)(C(=O)O)CC1O[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-8(7(10)11)3-5(14-2)6(4-8)15-9(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyOAJCDVDTCKJTLA-UHFFFAOYSA-N
XLogP0.46
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid?
The IUPAC name of 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid (CID 67396924) is 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid?
The canonical SMILES for 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid is COC1CC(C)(C(=O)O)CC1O[N+](=O)[O-].
What is the InChIKey of 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid?
The InChIKey is OAJCDVDTCKJTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-8(7(10)11)3-5(14-2)6(4-8)15-9(12)13/h5-6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid?
3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid has a molecular weight of 219.19 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-4-nitrooxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 67396924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).