(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C12H11NO4 — CID 5376777

IUPAC(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\C#N)C(=O)O)cc1OC
InChIInChI=1S/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-5+
InChIKeyDMACYVMZKYRYSL-WEVVVXLNSA-N
MW233.22 g/mol
LogP1.70
Rot. Bonds4

About (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 5376777) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID5376777
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\C#N)C(=O)O)cc1OC
InChIInChI=1S/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-5+
InChIKeyDMACYVMZKYRYSL-WEVVVXLNSA-N
XLogP1.70
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 5376777) is (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(\C#N)C(=O)O)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is DMACYVMZKYRYSL-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-5+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 5376777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).