2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid

C13H11NO4 — CID 139578032

IUPAC2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1C(=O)O
InChIInChI=1S/C13H11NO4/c1-2-18-13(17)10(8-14)7-9-5-3-4-6-11(9)12(15)16/h3-7H,2H2,1H3,(H,15,16)/b10-7+
InChIKeyVJAVNSDRMAHIHI-JXMROGBWSA-N
MW245.23 g/mol
LogP1.85
Rot. Bonds4

About 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid

2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid (PubChem CID 139578032) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
PubChem CID139578032
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
SMILESCCOC(=O)/C(C#N)=C/c1ccccc1C(=O)O
InChIInChI=1S/C13H11NO4/c1-2-18-13(17)10(8-14)7-9-5-3-4-6-11(9)12(15)16/h3-7H,2H2,1H3,(H,15,16)/b10-7+
InChIKeyVJAVNSDRMAHIHI-JXMROGBWSA-N
XLogP1.85
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.85
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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Related Compounds

2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
CID 139578020
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
2-[(Z)-2-cyano-3-(methylamino)-3-oxoprop-1-enyl]benzoic acid
CID 19183471
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
ethyl 2-cyano-3-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]prop-2-enoate
CID 6926330

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid (CID 139578032) is 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid is CCOC(=O)/C(C#N)=C/c1ccccc1C(=O)O.
What is the InChIKey of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is VJAVNSDRMAHIHI-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-18-13(17)10(8-14)7-9-5-3-4-6-11(9)12(15)16/h3-7H,2H2,1H3,(H,15,16)/b10-7+.
What are the key properties of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid?
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 245.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 139578032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).