4-cyano-3-phenylphthalic acid

C15H9NO4 — CID 151383359

IUPAC4-cyano-3-phenylphthalic acid
SMILESN#Cc1ccc(C(=O)O)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H9NO4/c16-8-10-6-7-11(14(17)18)13(15(19)20)12(10)9-4-2-1-3-5-9/h1-7H,(H,17,18)(H,19,20)
InChIKeyOSWRZCIYMBPZKS-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.62
Rot. Bonds3

About 4-cyano-3-phenylphthalic acid

4-cyano-3-phenylphthalic acid (PubChem CID 151383359) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-cyano-3-phenylphthalic acid.

Molecular Properties

Compound Name4-cyano-3-phenylphthalic acid
PubChem CID151383359
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name4-cyano-3-phenylphthalic acid
SMILESN#Cc1ccc(C(=O)O)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C15H9NO4/c16-8-10-6-7-11(14(17)18)13(15(19)20)12(10)9-4-2-1-3-5-9/h1-7H,(H,17,18)(H,19,20)
InChIKeyOSWRZCIYMBPZKS-UHFFFAOYSA-N
XLogP2.62
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
4-hydroxy-2,3-diphenylbenzonitrile
CID 162768355
6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid
CID 142597314
3-(1-cyano-2-phenylimidazol-4-yl)benzene-1,2,4-tricarboxylic acid
CID 172845605
diethyl butanedioate;2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765817
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
3-(4-hydroxyphenyl)benzene-1,2,4-tricarboxylic acid
CID 23436693
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
CID 22165122
4-methyl-2-(4-phenylphenyl)benzene-1,3-dicarboxylic acid
CID 150641904
diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid
CID 159584086

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-phenylphthalic acid?
The IUPAC name of 4-cyano-3-phenylphthalic acid (CID 151383359) is 4-cyano-3-phenylphthalic acid.
What is the SMILES notation for 4-cyano-3-phenylphthalic acid?
The canonical SMILES for 4-cyano-3-phenylphthalic acid is N#Cc1ccc(C(=O)O)c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 4-cyano-3-phenylphthalic acid?
The InChIKey is OSWRZCIYMBPZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c16-8-10-6-7-11(14(17)18)13(15(19)20)12(10)9-4-2-1-3-5-9/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 4-cyano-3-phenylphthalic acid?
4-cyano-3-phenylphthalic acid has a molecular weight of 267.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-phenylphthalic acid is sourced from PubChem (CID 151383359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).