3-(4-anilinophenyl)-2,3-dicyanopropanoic acid

C17H13N3O2 — CID 18950202

IUPAC3-(4-anilinophenyl)-2,3-dicyanopropanoic acid
SMILESN#CC(C(=O)O)C(C#N)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H13N3O2/c18-10-15(16(11-19)17(21)22)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15-16,20H,(H,21,22)
InChIKeyVKDLIXUWQXFLTG-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.26
Rot. Bonds5

About 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid

3-(4-anilinophenyl)-2,3-dicyanopropanoic acid (PubChem CID 18950202) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid.

Molecular Properties

Compound Name3-(4-anilinophenyl)-2,3-dicyanopropanoic acid
PubChem CID18950202
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name3-(4-anilinophenyl)-2,3-dicyanopropanoic acid
SMILESN#CC(C(=O)O)C(C#N)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H13N3O2/c18-10-15(16(11-19)17(21)22)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15-16,20H,(H,21,22)
InChIKeyVKDLIXUWQXFLTG-UHFFFAOYSA-N
XLogP3.26
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3-phenylbutanedioic acid
CID 24998756
2-cyano-3,3-diphenylpropanoic acid
CID 15246893
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
N-phenylaniline;prop-2-enoic acid
CID 160759599
N-[4-[cyano(phenyl)methyl]phenyl]acetamide
CID 2832029
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
N-phenyl-4-(1-phenylethyl)aniline
CID 3017553
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
3-amino-N-(4-anilinophenyl)-3-phenylpropanamide
CID 57278352
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
4-cyano-3,4-diphenylbutanoate
CID 20501978
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883

Frequently Asked Questions

What is the IUPAC name of 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid?
The IUPAC name of 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid (CID 18950202) is 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid.
What is the SMILES notation for 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid?
The canonical SMILES for 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid is N#CC(C(=O)O)C(C#N)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid?
The InChIKey is VKDLIXUWQXFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-10-15(16(11-19)17(21)22)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15-16,20H,(H,21,22).
What are the key properties of 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid?
3-(4-anilinophenyl)-2,3-dicyanopropanoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinophenyl)-2,3-dicyanopropanoic acid is sourced from PubChem (CID 18950202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).