(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid

C13H13NO2 — CID 2461725

IUPAC(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7+
InChIKeyMFDAAQBTCZHEOT-KPKJPENVSA-N
MW215.25 g/mol
LogP2.80
Rot. Bonds3

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

(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid (PubChem CID 2461725) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
PubChem CID2461725
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7+
InChIKeyMFDAAQBTCZHEOT-KPKJPENVSA-N
XLogP2.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propan-2-ylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid (CID 2461725) is (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid is CC(C)c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
The InChIKey is MFDAAQBTCZHEOT-KPKJPENVSA-N. The full InChI is InChI=1S/C13H13NO2/c1-9(2)11-5-3-10(4-6-11)7-12(8-14)13(15)16/h3-7,9H,1-2H3,(H,15,16)/b12-7+.
What are the key properties of (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 2461725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).