dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate

C14H14BrNO5 — CID 168566983

IUPACdimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(C)=O)ccc1Br)C(=O)OC
InChIInChI=1S/C14H14BrNO5/c1-8(17)9-4-5-10(15)11(6-9)16-12(14(19)21-3)7-13(18)20-2/h4-7,16H,1-3H3/b12-7+
InChIKeyBCZOAAUCWZRBAP-KPKJPENVSA-N
MW356.17 g/mol
LogP2.29
Rot. Bonds5

About dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate

dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate (PubChem CID 168566983) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
PubChem CID168566983
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Namedimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(C(C)=O)ccc1Br)C(=O)OC
InChIInChI=1S/C14H14BrNO5/c1-8(17)9-4-5-10(15)11(6-9)16-12(14(19)21-3)7-13(18)20-2/h4-7,16H,1-3H3/b12-7+
InChIKeyBCZOAAUCWZRBAP-KPKJPENVSA-N
XLogP2.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-[2-bromo-4,5-bis(trifluoromethyl)anilino]but-2-enedioate
CID 168568026
(5-acetyl-2-bromophenyl)thiourea
CID 169359829
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(5-bromo-3,4-difluoro-2-methoxyanilino)but-2-enedioate
CID 168569589

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate (CID 168566983) is dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(C(C)=O)ccc1Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate?
The InChIKey is BCZOAAUCWZRBAP-KPKJPENVSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-8(17)9-4-5-10(15)11(6-9)16-12(14(19)21-3)7-13(18)20-2/h4-7,16H,1-3H3/b12-7+.
What are the key properties of dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate?
dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate has a molecular weight of 356.17 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(5-acetyl-2-bromoanilino)but-2-enedioate is sourced from PubChem (CID 168566983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).