3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid

C16H16N2O2 — CID 78145372

IUPAC3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
SMILESC=CCN(CC=C)c1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C16H16N2O2/c1-3-9-18(10-4-2)15-7-5-13(6-8-15)11-14(12-17)16(19)20/h3-8,11H,1-2,9-10H2,(H,19,20)
InChIKeyAISGAELWENFDCQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.86
Rot. Bonds7

About 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid

3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 78145372) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID78145372
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
SMILESC=CCN(CC=C)c1ccc(C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C16H16N2O2/c1-3-9-18(10-4-2)15-7-5-13(6-8-15)11-14(12-17)16(19)20/h3-8,11H,1-2,9-10H2,(H,19,20)
InChIKeyAISGAELWENFDCQ-UHFFFAOYSA-N
XLogP2.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
4-[bis(prop-2-enyl)amino]benzonitrile
CID 15882264
2-cyano-3-[4-[ethenyl-[1-(trioxidanylsulfanyl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 58701414
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid (CID 78145372) is 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid is C=CCN(CC=C)c1ccc(C=C(C#N)C(=O)O)cc1.
What is the InChIKey of 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is AISGAELWENFDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-9-18(10-4-2)15-7-5-13(6-8-15)11-14(12-17)16(19)20/h3-8,11H,1-2,9-10H2,(H,19,20).
What are the key properties of 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 268.32 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 78145372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).