2-acetamido-3-(4-bromophenyl)but-2-enoic acid

C12H12BrNO3 — CID 54258491

IUPAC2-acetamido-3-(4-bromophenyl)but-2-enoic acid
SMILESCC(=O)NC(C(=O)O)=C(C)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c1-7(9-3-5-10(13)6-4-9)11(12(16)17)14-8(2)15/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyRBTWNXJZHQIZQW-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.40
Rot. Bonds3

About 2-acetamido-3-(4-bromophenyl)but-2-enoic acid

2-acetamido-3-(4-bromophenyl)but-2-enoic acid (PubChem CID 54258491) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-acetamido-3-(4-bromophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-bromophenyl)but-2-enoic acid
PubChem CID54258491
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name2-acetamido-3-(4-bromophenyl)but-2-enoic acid
SMILESCC(=O)NC(C(=O)O)=C(C)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c1-7(9-3-5-10(13)6-4-9)11(12(16)17)14-8(2)15/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyRBTWNXJZHQIZQW-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.40
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

1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
(Z)-3-[(4-bromobenzoyl)amino]-2-ethylbut-2-enoic acid
CID 125485320
N-acetyl-6-bromonaphthalene-2-carboxamide
CID 115353964
(Z)-2-bromo-3-(4-bromophenyl)but-2-enal
CID 174942428
N-[1-(4-bromophenyl)prop-1-en-2-yl]acetamide
CID 151346913
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
4-bromobenzoic acid;copper
CID 67824318
(4-bromobenzenecarbothioyl)carbamic acid
CID 174856850
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-bromophenyl)but-2-enoic acid?
The IUPAC name of 2-acetamido-3-(4-bromophenyl)but-2-enoic acid (CID 54258491) is 2-acetamido-3-(4-bromophenyl)but-2-enoic acid.
What is the SMILES notation for 2-acetamido-3-(4-bromophenyl)but-2-enoic acid?
The canonical SMILES for 2-acetamido-3-(4-bromophenyl)but-2-enoic acid is CC(=O)NC(C(=O)O)=C(C)c1ccc(Br)cc1.
What is the InChIKey of 2-acetamido-3-(4-bromophenyl)but-2-enoic acid?
The InChIKey is RBTWNXJZHQIZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-7(9-3-5-10(13)6-4-9)11(12(16)17)14-8(2)15/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4-bromophenyl)but-2-enoic acid?
2-acetamido-3-(4-bromophenyl)but-2-enoic acid has a molecular weight of 298.14 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-bromophenyl)but-2-enoic acid is sourced from PubChem (CID 54258491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).