(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid

C11H9NO3 — CID 736236

IUPAC(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C11H9NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-6+
InChIKeyKMHNRJDDHTZZDZ-RMKNXTFCSA-N
MW203.20 g/mol
LogP1.69
Rot. Bonds3

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

(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 736236) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID736236
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C11H9NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-6+
InChIKeyKMHNRJDDHTZZDZ-RMKNXTFCSA-N
XLogP1.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid (CID 736236) is (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is KMHNRJDDHTZZDZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-6H,1H3,(H,13,14)/b9-6+.
What are the key properties of (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.69, 3 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-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 736236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).