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

C16H16N2O2 — CID 71667415

IUPAC(E)-3-[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)/b14-11+
InChIKeyAISGAELWENFDCQ-SDNWHVSQSA-N
MW268.32 g/mol
LogP2.86
Rot. Bonds7

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

(E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 71667415) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID71667415
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(E)-3-[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)/b14-11+
InChIKeyAISGAELWENFDCQ-SDNWHVSQSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid (CID 71667415) is (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-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 (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is AISGAELWENFDCQ-SDNWHVSQSA-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)/b14-11+.
What are the key properties of (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
(E)-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 (E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 71667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).