3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

C8H11NO5 — CID 178027631

IUPAC3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(O[N+](=O)[O-])C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C8H11NO5/c1-5(14-9(12)13)7-2-8(3-7,4-7)6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyHWHQPDDSBXJFJK-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.84
Rot. Bonds4

About 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 178027631) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID178027631
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(O[N+](=O)[O-])C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C8H11NO5/c1-5(14-9(12)13)7-2-8(3-7,4-7)6(10)11/h5H,2-4H2,1H3,(H,10,11)
InChIKeyHWHQPDDSBXJFJK-UHFFFAOYSA-N
XLogP0.84
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 178027631) is 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is CC(O[N+](=O)[O-])C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is HWHQPDDSBXJFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-5(14-9(12)13)7-2-8(3-7,4-7)6(10)11/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 201.18 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 178027631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).