(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid

C12H14BrNO2 — CID 116910714

IUPAC(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
SMILESCN(C)C(/C=C/C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-14(2)11(7-8-12(15)16)9-3-5-10(13)6-4-9/h3-8,11H,1-2H3,(H,15,16)/b8-7+
InChIKeyKHOQAYUGBQMGGT-BQYQJAHWSA-N
MW284.15 g/mol
LogP2.69
Rot. Bonds4

About (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid

(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid (PubChem CID 116910714) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
PubChem CID116910714
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid
SMILESCN(C)C(/C=C/C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-14(2)11(7-8-12(15)16)9-3-5-10(13)6-4-9/h3-8,11H,1-2H3,(H,15,16)/b8-7+
InChIKeyKHOQAYUGBQMGGT-BQYQJAHWSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.69
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

(E)-4-(dimethylamino)-4-(4-ethylsulfanylphenyl)but-2-enoic acid
CID 116910766
(E)-4-(dimethylamino)-4-(3,4-dimethylphenyl)but-2-enoic acid
CID 116910709
(E)-4-(dimethylamino)-4-(1H-pyrrol-2-yl)but-2-enoic acid
CID 116910754
3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
(2R)-2-(4-bromophenyl)propanal
CID 39243198
1-[(4-bromophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912054
(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
CID 124638004
4-(4-bromophenyl)-4-(dimethylamino)-2,2-dimethylbutanoic acid
CID 116908313
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
2-(4-bromophenyl)-2-[methoxy(methyl)amino]acetic acid
CID 11219545

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid (CID 116910714) is (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid is CN(C)C(/C=C/C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid?
The InChIKey is KHOQAYUGBQMGGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-14(2)11(7-8-12(15)16)9-3-5-10(13)6-4-9/h3-8,11H,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid?
(E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromophenyl)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 116910714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).