[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid

C12H12BNO4 — CID 135072931

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid
SMILESCCOC(=O)/C(C#N)=C/c1ccc(B(O)O)cc1
InChIInChI=1S/C12H12BNO4/c1-2-18-12(15)10(8-14)7-9-3-5-11(6-4-9)13(16)17/h3-7,16-17H,2H2,1H3/b10-7+
InChIKeyDFUODULZYWZKBQ-JXMROGBWSA-N
MW245.04 g/mol
LogP-0.16
Rot. Bonds4

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid (PubChem CID 135072931) has the molecular formula C12H12BNO4 and a molecular weight of 245.04 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid
PubChem CID135072931
Molecular FormulaC12H12BNO4
Molecular Weight245.04 g/mol
Exact Mass245.09
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid
SMILESCCOC(=O)/C(C#N)=C/c1ccc(B(O)O)cc1
InChIInChI=1S/C12H12BNO4/c1-2-18-12(15)10(8-14)7-9-3-5-11(6-4-9)13(16)17/h3-7,16-17H,2H2,1H3/b10-7+
InChIKeyDFUODULZYWZKBQ-JXMROGBWSA-N
XLogP-0.16
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid (CID 135072931) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid is CCOC(=O)/C(C#N)=C/c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid?
The InChIKey is DFUODULZYWZKBQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12BNO4/c1-2-18-12(15)10(8-14)7-9-3-5-11(6-4-9)13(16)17/h3-7,16-17H,2H2,1H3/b10-7+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid has a molecular weight of 245.04 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 135072931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).