propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate

C13H13NO4 — CID 139577923

IUPACpropan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)OC(=O)C=C(C#N)c1cccc(O)c1O
InChIInChI=1S/C13H13NO4/c1-8(2)18-12(16)6-9(7-14)10-4-3-5-11(15)13(10)17/h3-6,8,15,17H,1-2H3
InChIKeyUSYCLZDIGWWJCB-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.96
Rot. Bonds3

About propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate

propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate (PubChem CID 139577923) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
PubChem CID139577923
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namepropan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate
SMILESCC(C)OC(=O)C=C(C#N)c1cccc(O)c1O
InChIInChI=1S/C13H13NO4/c1-8(2)18-12(16)6-9(7-14)10-4-3-5-11(15)13(10)17/h3-6,8,15,17H,1-2H3
InChIKeyUSYCLZDIGWWJCB-UHFFFAOYSA-N
XLogP1.96
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate (CID 139577923) is propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate is CC(C)OC(=O)C=C(C#N)c1cccc(O)c1O.
What is the InChIKey of propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
The InChIKey is USYCLZDIGWWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(2)18-12(16)6-9(7-14)10-4-3-5-11(15)13(10)17/h3-6,8,15,17H,1-2H3.
What are the key properties of propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate?
propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-cyano-3-(2,3-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 139577923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).