3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

C15H14N2O2 — CID 67029442

IUPAC3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2c1C1CCC2C1
InChIInChI=1S/C15H14N2O2/c18-15(19)13-12-9-6-7-10(8-9)14(12)17(16-13)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,18,19)
InChIKeySTBTZJCMVZQCII-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.94
Rot. Bonds2

About 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid

3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (PubChem CID 67029442) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
PubChem CID67029442
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2)c2c1C1CCC2C1
InChIInChI=1S/C15H14N2O2/c18-15(19)13-12-9-6-7-10(8-9)14(12)17(16-13)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,18,19)
InChIKeySTBTZJCMVZQCII-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The IUPAC name of 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid (CID 67029442) is 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid.
What is the SMILES notation for 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The canonical SMILES for 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is O=C(O)c1nn(-c2ccccc2)c2c1C1CCC2C1.
What is the InChIKey of 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
The InChIKey is STBTZJCMVZQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-15(19)13-12-9-6-7-10(8-9)14(12)17(16-13)11-4-2-1-3-5-11/h1-5,9-10H,6-8H2,(H,18,19).
What are the key properties of 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid?
3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylic acid is sourced from PubChem (CID 67029442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).