2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid

C13H11NO5 — CID 139578136

IUPAC2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cccc(O)c1C(=O)O
InChIInChI=1S/C13H11NO5/c1-2-19-13(18)9(7-14)6-8-4-3-5-10(15)11(8)12(16)17/h3-6,15H,2H2,1H3,(H,16,17)/b9-6+
InChIKeyVZUNQXCYDASQAQ-RMKNXTFCSA-N
MW261.23 g/mol
LogP1.56
Rot. Bonds4

About 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid

2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid (PubChem CID 139578136) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
PubChem CID139578136
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cccc(O)c1C(=O)O
InChIInChI=1S/C13H11NO5/c1-2-19-13(18)9(7-14)6-8-4-3-5-10(15)11(8)12(16)17/h3-6,15H,2H2,1H3,(H,16,17)/b9-6+
InChIKeyVZUNQXCYDASQAQ-RMKNXTFCSA-N
XLogP1.56
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
CID 139578020
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
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
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
CID 101045944
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid?
The IUPAC name of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid (CID 139578136) is 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid.
What is the SMILES notation for 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid?
The canonical SMILES for 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid is CCOC(=O)/C(C#N)=C/c1cccc(O)c1C(=O)O.
What is the InChIKey of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid?
The InChIKey is VZUNQXCYDASQAQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H11NO5/c1-2-19-13(18)9(7-14)6-8-4-3-5-10(15)11(8)12(16)17/h3-6,15H,2H2,1H3,(H,16,17)/b9-6+.
What are the key properties of 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid?
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid has a molecular weight of 261.23 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid is sourced from PubChem (CID 139578136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).