4-nitrobicyclo[2.2.2]octane-1-carboxylic acid

C9H13NO4 — CID 86004809

IUPAC4-nitrobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC([N+](=O)[O-])(CC1)CC2
InChIInChI=1S/C9H13NO4/c11-7(12)8-1-4-9(5-2-8,6-3-8)10(13)14/h1-6H2,(H,11,12)
InChIKeyMKFOSUOYIXRSJM-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.44
Rot. Bonds2

About 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid

4-nitrobicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 86004809) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-nitrobicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID86004809
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-nitrobicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC([N+](=O)[O-])(CC1)CC2
InChIInChI=1S/C9H13NO4/c11-7(12)8-1-4-9(5-2-8,6-3-8)10(13)14/h1-6H2,(H,11,12)
InChIKeyMKFOSUOYIXRSJM-UHFFFAOYSA-N
XLogP1.44
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid (CID 86004809) is 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC([N+](=O)[O-])(CC1)CC2.
What is the InChIKey of 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is MKFOSUOYIXRSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-7(12)8-1-4-9(5-2-8,6-3-8)10(13)14/h1-6H2,(H,11,12).
What are the key properties of 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid?
4-nitrobicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 86004809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).