(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid

C13H14BrNO3 — CID 115177335

IUPAC(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(CCc1ccccc1Br)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-15(12(16)6-7-13(17)18)9-8-10-4-2-3-5-11(10)14/h2-7H,8-9H2,1H3,(H,17,18)/b7-6+
InChIKeyKCGMMFIBRFDERS-VOTSOKGWSA-N
MW312.16 g/mol
LogP2.09
Rot. Bonds5

About (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid (PubChem CID 115177335) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
PubChem CID115177335
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(CCc1ccccc1Br)C(=O)/C=C/C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-15(12(16)6-7-13(17)18)9-8-10-4-2-3-5-11(10)14/h2-7H,8-9H2,1H3,(H,17,18)/b7-6+
InChIKeyKCGMMFIBRFDERS-VOTSOKGWSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromophenyl)ethyl-methylcarbamoyl]butanoic acid
CID 115186104
(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177305
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-amino-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobutanoic acid
CID 115181197
3-[2-(2-bromophenyl)ethyl-methylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189559
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
N-[2-(2-bromophenyl)ethyl]-N-(1-phenylsulfanylpropan-2-yl)acetamide
CID 11326795
N-[2-(2-bromophenyl)ethyl]-N-methylpropan-2-amine
CID 117044248

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid (CID 115177335) is (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid is CN(CCc1ccccc1Br)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is KCGMMFIBRFDERS-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-15(12(16)6-7-13(17)18)9-8-10-4-2-3-5-11(10)14/h2-7H,8-9H2,1H3,(H,17,18)/b7-6+.
What are the key properties of (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-bromophenyl)ethyl-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).