3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid

C12H11NO4 — CID 10036949

IUPAC3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(c3ccc([N+](=O)[O-])cc3)(C1)C2
InChIInChI=1S/C12H11NO4/c14-10(15)12-5-11(6-12,7-12)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H,14,15)
InChIKeySUUIDKBFVRORLW-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.10
Rot. Bonds3

About 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 10036949) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID10036949
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(c3ccc([N+](=O)[O-])cc3)(C1)C2
InChIInChI=1S/C12H11NO4/c14-10(15)12-5-11(6-12,7-12)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H,14,15)
InChIKeySUUIDKBFVRORLW-UHFFFAOYSA-N
XLogP2.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.10
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 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 10036949) is 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(c3ccc([N+](=O)[O-])cc3)(C1)C2.
What is the InChIKey of 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is SUUIDKBFVRORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10(15)12-5-11(6-12,7-12)8-1-3-9(4-2-8)13(16)17/h1-4H,5-7H2,(H,14,15).
What are the key properties of 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 10036949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).