2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid

C12H11NO4 — CID 175415684

IUPAC2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid
SMILESO=C(O)C1=CC=C([N+](=O)[O-])C23C=CC(CC12)C3
InChIInChI=1S/C12H11NO4/c14-11(15)8-1-2-10(13(16)17)12-4-3-7(6-12)5-9(8)12/h1-4,7,9H,5-6H2,(H,14,15)
InChIKeyDPYYZSQXSZABSL-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.75
Rot. Bonds2

About 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid

2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid (PubChem CID 175415684) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid.

Molecular Properties

Compound Name2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid
PubChem CID175415684
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid
SMILESO=C(O)C1=CC=C([N+](=O)[O-])C23C=CC(CC12)C3
InChIInChI=1S/C12H11NO4/c14-11(15)8-1-2-10(13(16)17)12-4-3-7(6-12)5-9(8)12/h1-4,7,9H,5-6H2,(H,14,15)
InChIKeyDPYYZSQXSZABSL-UHFFFAOYSA-N
XLogP1.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid?
The IUPAC name of 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid (CID 175415684) is 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid.
What is the SMILES notation for 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid?
The canonical SMILES for 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid is O=C(O)C1=CC=C([N+](=O)[O-])C23C=CC(CC12)C3.
What is the InChIKey of 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid?
The InChIKey is DPYYZSQXSZABSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11(15)8-1-2-10(13(16)17)12-4-3-7(6-12)5-9(8)12/h1-4,7,9H,5-6H2,(H,14,15).
What are the key properties of 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid?
2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid is sourced from PubChem (CID 175415684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).