5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid

C15H17Br2NO4 — CID 174415543

IUPAC5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(CCBr)c(Br)cc1C#N
InChIInChI=1S/C11H11Br2NO.C4H6O3/c1-2-15-11-6-8(3-4-12)10(13)5-9(11)7-14;1-3(5)2-4(6)7/h5-6H,2-4H2,1H3;2H2,1H3,(H,6,7)
InChIKeyOCEPEESXQXEUJM-UHFFFAOYSA-N
MW435.11 g/mol
LogP3.71
Rot. Bonds6

About 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid

5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid (PubChem CID 174415543) has the molecular formula C15H17Br2NO4 and a molecular weight of 435.11 g/mol. Its IUPAC name is 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid.

Molecular Properties

Compound Name5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid
PubChem CID174415543
Molecular FormulaC15H17Br2NO4
Molecular Weight435.11 g/mol
Exact Mass432.95
IUPAC Name5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.CCOc1cc(CCBr)c(Br)cc1C#N
InChIInChI=1S/C11H11Br2NO.C4H6O3/c1-2-15-11-6-8(3-4-12)10(13)5-9(11)7-14;1-3(5)2-4(6)7/h5-6H,2-4H2,1H3;2H2,1H3,(H,6,7)
InChIKeyOCEPEESXQXEUJM-UHFFFAOYSA-N
XLogP3.71
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.11
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
CID 174406385
2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174405207
(3-cyano-4-ethoxyphenyl)methanesulfinate;3-oxobutanoic acid
CID 174552088
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174908478
4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
CID 43330604
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
CID 19622654
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
[4-(bromomethyl)-5-cyano-2-ethoxybenzoyl]-methylcarbamic acid
CID 67138264
N-benzyl-2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetamide
CID 19617618
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
The IUPAC name of 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid (CID 174415543) is 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid.
What is the SMILES notation for 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
The canonical SMILES for 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid is CC(=O)CC(=O)O.CCOc1cc(CCBr)c(Br)cc1C#N.
What is the InChIKey of 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
The InChIKey is OCEPEESXQXEUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO.C4H6O3/c1-2-15-11-6-8(3-4-12)10(13)5-9(11)7-14;1-3(5)2-4(6)7/h5-6H,2-4H2,1H3;2H2,1H3,(H,6,7).
What are the key properties of 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid?
5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid has a molecular weight of 435.11 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-bromoethyl)-2-ethoxybenzonitrile;3-oxobutanoic acid is sourced from PubChem (CID 174415543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).