4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid

C12H14N2O2 — CID 122652860

IUPAC4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
SMILESNc1ccc2c(c1)C1CCC(C2)N1C(=O)O
InChIInChI=1S/C12H14N2O2/c13-8-2-1-7-5-9-3-4-11(10(7)6-8)14(9)12(15)16/h1-2,6,9,11H,3-5,13H2,(H,15,16)
InChIKeyRRNNXUJIQMSXPQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.01
Rot. Bonds

About 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid

4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid (PubChem CID 122652860) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid.

Molecular Properties

Compound Name4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
PubChem CID122652860
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid
SMILESNc1ccc2c(c1)C1CCC(C2)N1C(=O)O
InChIInChI=1S/C12H14N2O2/c13-8-2-1-7-5-9-3-4-11(10(7)6-8)14(9)12(15)16/h1-2,6,9,11H,3-5,13H2,(H,15,16)
InChIKeyRRNNXUJIQMSXPQ-UHFFFAOYSA-N
XLogP2.01
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
The IUPAC name of 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid (CID 122652860) is 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid.
What is the SMILES notation for 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
The canonical SMILES for 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid is Nc1ccc2c(c1)C1CCC(C2)N1C(=O)O.
What is the InChIKey of 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
The InChIKey is RRNNXUJIQMSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-8-2-1-7-5-9-3-4-11(10(7)6-8)14(9)12(15)16/h1-2,6,9,11H,3-5,13H2,(H,15,16).
What are the key properties of 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid?
4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylic acid is sourced from PubChem (CID 122652860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).