2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid

C14H15NO6 — CID 151291295

IUPAC2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(O)C1OC2(CCCC2)OC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c16-13(17)12-11(20-14(21-12)7-3-4-8-14)9-5-1-2-6-10(9)15(18)19/h1-2,5-6,11-12H,3-4,7-8H2,(H,16,17)
InChIKeyOAMBWLQRIFXYTQ-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.41
Rot. Bonds3

About 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid

2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid (PubChem CID 151291295) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
PubChem CID151291295
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
SMILESO=C(O)C1OC2(CCCC2)OC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c16-13(17)12-11(20-14(21-12)7-3-4-8-14)9-5-1-2-6-10(9)15(18)19/h1-2,5-6,11-12H,3-4,7-8H2,(H,16,17)
InChIKeyOAMBWLQRIFXYTQ-UHFFFAOYSA-N
XLogP2.41
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.41
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 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The IUPAC name of 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid (CID 151291295) is 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid.
What is the SMILES notation for 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The canonical SMILES for 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid is O=C(O)C1OC2(CCCC2)OC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
The InChIKey is OAMBWLQRIFXYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c16-13(17)12-11(20-14(21-12)7-3-4-8-14)9-5-1-2-6-10(9)15(18)19/h1-2,5-6,11-12H,3-4,7-8H2,(H,16,17).
What are the key properties of 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid?
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid is sourced from PubChem (CID 151291295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).