2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid

C13H11NO2 — CID 105466646

IUPAC2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid
SMILESO=C(O)C1C2CC2c2cc3ccccc3n21
InChIInChI=1S/C13H11NO2/c15-13(16)12-9-6-8(9)11-5-7-3-1-2-4-10(7)14(11)12/h1-5,8-9,12H,6H2,(H,15,16)
InChIKeyLTZUKFTUCDPJSB-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.38
Rot. Bonds1

About 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid

2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid (PubChem CID 105466646) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid
PubChem CID105466646
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid
SMILESO=C(O)C1C2CC2c2cc3ccccc3n21
InChIInChI=1S/C13H11NO2/c15-13(16)12-9-6-8(9)11-5-7-3-1-2-4-10(7)14(11)12/h1-5,8-9,12H,6H2,(H,15,16)
InChIKeyLTZUKFTUCDPJSB-UHFFFAOYSA-N
XLogP2.38
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid?
The IUPAC name of 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid (CID 105466646) is 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid.
What is the SMILES notation for 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid?
The canonical SMILES for 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid is O=C(O)C1C2CC2c2cc3ccccc3n21.
What is the InChIKey of 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid?
The InChIKey is LTZUKFTUCDPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(16)12-9-6-8(9)11-5-7-3-1-2-4-10(7)14(11)12/h1-5,8-9,12H,6H2,(H,15,16).
What are the key properties of 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid?
2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene-3-carboxylic acid is sourced from PubChem (CID 105466646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).