3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid

C15H13NO6 — CID 139578020

IUPAC3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
SMILESCCCOC(=O)/C(C#N)=C/c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C15H13NO6/c1-2-6-22-15(21)10(8-16)7-9-4-3-5-11(13(17)18)12(9)14(19)20/h3-5,7H,2,6H2,1H3,(H,17,18)(H,19,20)/b10-7+
InChIKeyGMRMABPNOPCCON-JXMROGBWSA-N
MW303.27 g/mol
LogP1.94
Rot. Bonds6

About 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid

3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid (PubChem CID 139578020) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
PubChem CID139578020
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
SMILESCCCOC(=O)/C(C#N)=C/c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C15H13NO6/c1-2-6-22-15(21)10(8-16)7-9-4-3-5-11(13(17)18)12(9)14(19)20/h3-5,7H,2,6H2,1H3,(H,17,18)(H,19,20)/b10-7+
InChIKeyGMRMABPNOPCCON-JXMROGBWSA-N
XLogP1.94
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.94
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'}

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Related Compounds

2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
propyl 2-cyano-3-(4-methoxy-2,3-dimethylphenyl)prop-2-enoate
CID 138377011
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 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
CID 134120999

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid?
The IUPAC name of 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid (CID 139578020) is 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid.
What is the SMILES notation for 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid?
The canonical SMILES for 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid is CCCOC(=O)/C(C#N)=C/c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid?
The InChIKey is GMRMABPNOPCCON-JXMROGBWSA-N. The full InChI is InChI=1S/C15H13NO6/c1-2-6-22-15(21)10(8-16)7-9-4-3-5-11(13(17)18)12(9)14(19)20/h3-5,7H,2,6H2,1H3,(H,17,18)(H,19,20)/b10-7+.
What are the key properties of 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid?
3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid has a molecular weight of 303.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid is sourced from PubChem (CID 139578020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).