2-ethoxybenzonitrile;3-oxobutanoic acid

C13H15NO4 — CID 174405207

IUPAC2-ethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1ccccc1C#N
InChIInChI=1S/C9H9NO.C4H6O3/c1-2-11-9-6-4-3-5-8(9)7-10;1-3(5)2-4(6)7/h3-6H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyVFRWOJDQXLKIBY-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.01
Rot. Bonds4

About 2-ethoxybenzonitrile;3-oxobutanoic acid

2-ethoxybenzonitrile;3-oxobutanoic acid (PubChem CID 174405207) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-ethoxybenzonitrile;3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethoxybenzonitrile;3-oxobutanoic acid
PubChem CID174405207
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-ethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1ccccc1C#N
InChIInChI=1S/C9H9NO.C4H6O3/c1-2-11-9-6-4-3-5-8(9)7-10;1-3(5)2-4(6)7/h3-6H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyVFRWOJDQXLKIBY-UHFFFAOYSA-N
XLogP2.01
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
CID 174406385
(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
CID 174552088
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9317763
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174908478
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
3-oxobutanoic acid;1-phenylethanone
CID 67450141
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318132
2-(2-cyanophenoxy)-N-(3-ethoxycyclobutyl)acetamide
CID 102610563
3-(2-cyanophenoxy)-N-methylpropanamide
CID 62326067
2-[[2-(2-cyanophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60832205

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybenzonitrile;3-oxobutanoic acid?
The IUPAC name of 2-ethoxybenzonitrile;3-oxobutanoic acid (CID 174405207) is 2-ethoxybenzonitrile;3-oxobutanoic acid.
What is the SMILES notation for 2-ethoxybenzonitrile;3-oxobutanoic acid?
The canonical SMILES for 2-ethoxybenzonitrile;3-oxobutanoic acid is CC(=O)CC(=O)O.CCOc1ccccc1C#N.
What is the InChIKey of 2-ethoxybenzonitrile;3-oxobutanoic acid?
The InChIKey is VFRWOJDQXLKIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO.C4H6O3/c1-2-11-9-6-4-3-5-8(9)7-10;1-3(5)2-4(6)7/h3-6H,2H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 2-ethoxybenzonitrile;3-oxobutanoic acid?
2-ethoxybenzonitrile;3-oxobutanoic acid has a molecular weight of 249.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybenzonitrile;3-oxobutanoic acid is sourced from PubChem (CID 174405207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).