(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid

C12H12BrNO3 — CID 43402242

IUPAC(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c1-8(9-4-2-3-5-10(9)13)14-11(15)6-7-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyYDAFXNHWNRQBIJ-VOTSOKGWSA-N
MW298.14 g/mol
LogP2.27
Rot. Bonds4

About (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 43402242) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID43402242
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c1-8(9-4-2-3-5-10(9)13)14-11(15)6-7-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyYDAFXNHWNRQBIJ-VOTSOKGWSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 8759799
(E)-3-(4-acetamidophenyl)-N-[1-(2-bromophenyl)ethyl]prop-2-enamide
CID 51333812
(E)-N-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9220065
(E)-N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9220038
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methylpropanamide
CID 114327349
N-[(1R)-1-(2-bromophenyl)ethyl]-2,2-difluoroacetamide
CID 103515890
(Z)-4-[1-(2-bromophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168117
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 9220137
2-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]-3-methylbutanamide
CID 81383036
N-[1-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid (CID 43402242) is (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)c1ccccc1Br.
What is the InChIKey of (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is YDAFXNHWNRQBIJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-8(9-4-2-3-5-10(9)13)14-11(15)6-7-12(16)17/h2-8H,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 298.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).