1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid

C12H13NO2 — CID 116993414

IUPAC1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C12H13NO2/c14-12(15)10-6-8-2-1-4-13-5-3-9(7-10)11(8)13/h6-7H,1-5H2,(H,14,15)
InChIKeyKVQHSIUMXWSJQM-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.69
Rot. Bonds1

About 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid

1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid (PubChem CID 116993414) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid.

Molecular Properties

Compound Name1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
PubChem CID116993414
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid
SMILESO=C(O)c1cc2c3c(c1)CCN3CCC2
InChIInChI=1S/C12H13NO2/c14-12(15)10-6-8-2-1-4-13-5-3-9(7-10)11(8)13/h6-7H,1-5H2,(H,14,15)
InChIKeyKVQHSIUMXWSJQM-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
The IUPAC name of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid (CID 116993414) is 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid.
What is the SMILES notation for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
The canonical SMILES for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid is O=C(O)c1cc2c3c(c1)CCN3CCC2.
What is the InChIKey of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
The InChIKey is KVQHSIUMXWSJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12(15)10-6-8-2-1-4-13-5-3-9(7-10)11(8)13/h6-7H,1-5H2,(H,14,15).
What are the key properties of 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid?
1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylic acid is sourced from PubChem (CID 116993414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).