3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid

C20H12N2O3 — CID 110448747

IUPAC3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid
SMILESN#CC1c2ccc3ccccc3c2C(=O)N1c1cccc(C(=O)O)c1
InChIInChI=1S/C20H12N2O3/c21-11-17-16-9-8-12-4-1-2-7-15(12)18(16)19(23)22(17)14-6-3-5-13(10-14)20(24)25/h1-10,17H,(H,24,25)
InChIKeyVOVBYRYMFYEZBF-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.76
Rot. Bonds2

About 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid

3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid (PubChem CID 110448747) has the molecular formula C20H12N2O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid
PubChem CID110448747
Molecular FormulaC20H12N2O3
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid
SMILESN#CC1c2ccc3ccccc3c2C(=O)N1c1cccc(C(=O)O)c1
InChIInChI=1S/C20H12N2O3/c21-11-17-16-9-8-12-4-1-2-7-15(12)18(16)19(23)22(17)14-6-3-5-13(10-14)20(24)25/h1-10,17H,(H,24,25)
InChIKeyVOVBYRYMFYEZBF-UHFFFAOYSA-N
XLogP3.76
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448726
3-(1-cyanoisoindol-2-yl)benzoic acid
CID 14513500
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;naphthalene-1-carboxylic acid
CID 175531954
methyl 3-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108706222
2-(3-imidazol-1-ylpropyl)-1-oxo-3H-benzo[e]isoindole-3-carbonitrile
CID 110448738
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-[(2S)-2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 40875505
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 155526108
3-[4-[hydroxy-[3-(trifluoromethyl)phenyl]methylidene]-2,3-dioxo-5-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoic acid
CID 139033283

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid?
The IUPAC name of 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid (CID 110448747) is 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid is N#CC1c2ccc3ccccc3c2C(=O)N1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid?
The InChIKey is VOVBYRYMFYEZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3/c21-11-17-16-9-8-12-4-1-2-7-15(12)18(16)19(23)22(17)14-6-3-5-13(10-14)20(24)25/h1-10,17H,(H,24,25).
What are the key properties of 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid?
3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid has a molecular weight of 328.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1-oxo-3H-benzo[e]isoindol-2-yl)benzoic acid is sourced from PubChem (CID 110448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).