ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate

C13H12BrNO3 — CID 69499784

IUPACethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
SMILESCCOC(=O)C(C#N)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-18-13(17)10(8-15)7-12(16)9-3-5-11(14)6-4-9/h3-6,10H,2,7H2,1H3
InChIKeyCKVXKUWXDUFCTC-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.72
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate

ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate (PubChem CID 69499784) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
PubChem CID69499784
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
SMILESCCOC(=O)C(C#N)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-18-13(17)10(8-15)7-12(16)9-3-5-11(14)6-4-9/h3-6,10H,2,7H2,1H3
InChIKeyCKVXKUWXDUFCTC-UHFFFAOYSA-N
XLogP2.72
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
CID 158712689
ethyl 3-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104800760
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
CID 134899560
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
diethyl 2,4-dicyanopentanedioate
CID 15932776
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
CID 44614628
ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate
CID 71375900
diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate
CID 174507171
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
ethyl 2-cyano-4-[di(propan-2-yl)amino]-4-oxobutanoate
CID 10706129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate (CID 69499784) is ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate is CCOC(=O)C(C#N)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate?
The InChIKey is CKVXKUWXDUFCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-18-13(17)10(8-15)7-12(16)9-3-5-11(14)6-4-9/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate?
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate has a molecular weight of 310.15 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate is sourced from PubChem (CID 69499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).