[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C15H15BrN2O3 — CID 7808427

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-18(9-3-8-17)14(19)11-21-15(20)7-6-12-4-2-5-13(16)10-12/h2,4-7,10H,3,9,11H2,1H3/b7-6+
InChIKeyYLRKWXHFPTZNCF-VOTSOKGWSA-N
MW351.20 g/mol
LogP2.38
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7808427) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7808427
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-18(9-3-8-17)14(19)11-21-15(20)7-6-12-4-2-5-13(16)10-12/h2,4-7,10H,3,9,11H2,1H3/b7-6+
InChIKeyYLRKWXHFPTZNCF-VOTSOKGWSA-N
XLogP2.38
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549951
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2549174
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
CID 7229331
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41475121
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808472

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7808427) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is CN(CCC#N)C(=O)COC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is YLRKWXHFPTZNCF-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-18(9-3-8-17)14(19)11-21-15(20)7-6-12-4-2-5-13(16)10-12/h2,4-7,10H,3,9,11H2,1H3/b7-6+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 351.20 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7808427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).