4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid

C19H12N2O2 — CID 123149858

IUPAC4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1N=N2
InChIInChI=1S/C19H12N2O2/c22-19(23)16-10-15(11-17-18(16)21-20-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,22,23)
InChIKeyZWESTXQDHVQHNZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP5.45
Rot. Bonds3

About 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid

4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid (PubChem CID 123149858) has the molecular formula C19H12N2O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
PubChem CID123149858
Molecular FormulaC19H12N2O2
Molecular Weight300.32 g/mol
Exact Mass300.09
IUPAC Name4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1N=N2
InChIInChI=1S/C19H12N2O2/c22-19(23)16-10-15(11-17-18(16)21-20-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,22,23)
InChIKeyZWESTXQDHVQHNZ-UHFFFAOYSA-N
XLogP5.45
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid with MolForge

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Related Compounds

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CID 175572544
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CID 117100492
2-chloro-4-phenylbenzoic acid
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3-methyl-6-(4-phenylphenyl)benzimidazole-4-carboxylic acid
CID 157085723
7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
2-acetamido-5-phenylbenzoic acid
CID 70700127
2-phenoxy-4-phenylbenzoic acid
CID 139966972
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936
3-pyridin-4-ylnaphthalene-1-carboxylic acid
CID 3348527
2-oxo-5-phenyl-1H-pyridine-3-carboxylic acid
CID 10375975

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
The IUPAC name of 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid (CID 123149858) is 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid is O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)cc2c1N=N2.
What is the InChIKey of 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
The InChIKey is ZWESTXQDHVQHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2/c22-19(23)16-10-15(11-17-18(16)21-20-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,22,23).
What are the key properties of 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 123149858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).