2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid

C13H14INO4 — CID 174406385

IUPAC2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(I)ccc1C#N
InChIInChI=1S/C9H8INO.C4H6O3/c1-2-12-9-5-8(10)4-3-7(9)6-11;1-3(5)2-4(6)7/h3-5H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyBCQUIVFMARDMJH-UHFFFAOYSA-N
MW375.16 g/mol
LogP2.61
Rot. Bonds4

About 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid

2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid (PubChem CID 174406385) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
PubChem CID174406385
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(I)ccc1C#N
InChIInChI=1S/C9H8INO.C4H6O3/c1-2-12-9-5-8(10)4-3-7(9)6-11;1-3(5)2-4(6)7/h3-5H,2H2,1H3;2H2,1H3,(H,6,7)
InChIKeyBCQUIVFMARDMJH-UHFFFAOYSA-N
XLogP2.61
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174908478
(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
CID 174552088
5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174415543
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide
CID 134942682
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131546917
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid?
The IUPAC name of 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid (CID 174406385) is 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid.
What is the SMILES notation for 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid?
The canonical SMILES for 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid is CC(=O)CC(=O)O.CCOc1cc(I)ccc1C#N.
What is the InChIKey of 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid?
The InChIKey is BCQUIVFMARDMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO.C4H6O3/c1-2-12-9-5-8(10)4-3-7(9)6-11;1-3(5)2-4(6)7/h3-5H,2H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid?
2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid has a molecular weight of 375.16 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid is sourced from PubChem (CID 174406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).