2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid

C16H8N2O4 — CID 168518996

IUPAC2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESN#Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)O
InChIInChI=1S/C16H8N2O4/c17-8-9-7-10(5-6-11(9)16(21)22)18-14(19)12-3-1-2-4-13(12)15(18)20/h1-7H,(H,21,22)
InChIKeyJQGCPMDIAHNXQX-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.06
Rot. Bonds2

About 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid

2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 168518996) has the molecular formula C16H8N2O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID168518996
Molecular FormulaC16H8N2O4
Molecular Weight292.25 g/mol
Exact Mass292.05
IUPAC Name2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESN#Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)O
InChIInChI=1S/C16H8N2O4/c17-8-9-7-10(5-6-11(9)16(21)22)18-14(19)12-3-1-2-4-13(12)15(18)20/h1-7H,(H,21,22)
InChIKeyJQGCPMDIAHNXQX-UHFFFAOYSA-N
XLogP2.06
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 115296034
5-(1,3-dioxoisoindol-2-yl)-2-(3-methylpiperidin-1-yl)benzonitrile
CID 168518415
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
3-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzonitrile
CID 168517158
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517900
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 168518996) is 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid is N#Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)O.
What is the InChIKey of 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is JQGCPMDIAHNXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O4/c17-8-9-7-10(5-6-11(9)16(21)22)18-14(19)12-3-1-2-4-13(12)15(18)20/h1-7H,(H,21,22).
What are the key properties of 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid?
2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 292.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 168518996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).