(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid

C14H16N2O2 — CID 5376626

IUPAC(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C14H16N2O2/c1-3-16(4-2)13-7-5-11(6-8-13)9-12(10-15)14(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)/b12-9+
InChIKeyYPUZCMVSMPWSKU-FMIVXFBMSA-N
MW244.29 g/mol
LogP2.52
Rot. Bonds5

About (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid (PubChem CID 5376626) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid
PubChem CID5376626
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C14H16N2O2/c1-3-16(4-2)13-7-5-11(6-8-13)9-12(10-15)14(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)/b12-9+
InChIKeyYPUZCMVSMPWSKU-FMIVXFBMSA-N
XLogP2.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid (CID 5376626) is (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid is CCN(CC)c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The InChIKey is YPUZCMVSMPWSKU-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-16(4-2)13-7-5-11(6-8-13)9-12(10-15)14(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)/b12-9+.
What are the key properties of (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5376626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).